| .. |
|
5h2o_core
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
acr-camb3lyp-cdfit
|
HvD: The output format of the excited state energies
|
2014-02-20 19:08:01 +00:00 |
|
acr-camb3lyp-direct
|
HvD: The output format of the excited state energies
|
2014-02-20 19:08:01 +00:00 |
|
acr_lcblyp
|
update
|
2019-10-02 13:02:40 -07:00 |
|
ActnAcntrl_VEMExc_TDB3LYP
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
adft_he2+
|
update after commit bbd835402d
|
2022-12-15 11:17:47 -08:00 |
|
adft_siosi3
|
test the automated loading of cdfit basis
|
2022-09-16 18:04:12 -07:00 |
|
Ar_b2plyp_cc-vqz
|
removed dftmp2 direct [ci skip]
|
2020-08-31 09:41:43 -07:00 |
|
Ar_scf-mp2_cc-vqz
|
HvD: Updating baselines in response to the addition of the SCS-MP2 capability.
|
2013-09-11 19:49:13 +00:00 |
|
Ar_scs-mp2_cc-vqz
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
at2-sodft
|
new sodft test with so ecps included. so-ecps will be moved to an appropriate location later
|
2014-04-24 00:55:24 +00:00 |
|
au-sarc-zora-mp
|
updated output
|
2019-09-25 16:29:09 -07:00 |
|
au2-sarc-zora-mp
|
improve accuracy [ci skip]
|
2023-09-28 18:10:22 -07:00 |
|
au2-sarc-zora-spinspin
|
update [ci skip]
|
2022-02-17 14:35:32 -08:00 |
|
auh2o
|
HvD: Updating baselines in response to the addition of the SCS-MP2 capability.
|
2013-09-11 19:49:13 +00:00 |
|
aump2
|
scs update
|
2014-09-04 18:01:11 +00:00 |
|
autosym
|
disable restart with set directive to keep same old output
|
2017-12-14 13:53:21 -08:00 |
|
back_to_atguess
|
update
|
2023-03-12 10:43:22 -07:00 |
|
band
|
refresh
|
2021-05-29 12:22:17 -07:00 |
|
bare_ecps
|
update
|
2025-05-19 10:56:35 -07:00 |
|
bas_details
|
test for basis details keyword
|
2022-12-14 18:07:03 -08:00 |
|
be
|
HvD: Updated the input for the Bq centers inline with a recent change in the
|
2012-07-03 21:52:24 +00:00 |
|
be_libcint
|
HvD: Adding a simple test case using libcint.
|
2015-01-05 20:17:23 +00:00 |
|
benzene_ccsd
|
add medium sized semidir CCSD(T) test with OpenMP included
|
2015-09-21 13:44:07 +00:00 |
|
benzene_nics
|
nics test case
|
2012-05-30 03:50:59 +00:00 |
|
benzene_nics2
|
new nics test
|
2012-05-30 17:23:14 +00:00 |
|
bf_cis
|
update [ci skip]
|
2019-10-28 12:24:17 -07:00 |
|
bq
|
...
|
2012-06-12 18:30:43 +00:00 |
|
bq_nio
|
HvD: The new bq input format has recently changed. Previously the charges were
|
2012-07-24 18:13:43 +00:00 |
|
br2_dk
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
broh_sodft
|
updated baseline to reflect xc_exso.F checkin
|
2014-04-23 19:10:02 +00:00 |
|
bse_ethene
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-26 17:18:36 -08:00 |
|
bsse_dft_trimer
|
update
|
2019-10-02 23:51:46 -07:00 |
|
bsse_scf_optim
|
HvD: Like in bsse_dft_trimer test case this test case also generated results
|
2011-05-19 23:48:23 +00:00 |
|
bsse_sodft
|
bsse spodft [ci skip]
|
2024-11-23 09:26:05 -08:00 |
|
bsse_tce_mult
|
HvD: Adding a test case for doing open shell BSSE calculations with the
|
2014-07-02 01:22:36 +00:00 |
|
c2h4
|
vectors swap to avoid symmetry breaking
|
2017-09-13 18:16:18 +00:00 |
|
c2h4-c2f4
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
c4h4_wfn
|
subroutines to generate WFN/WFX files from Alvaro Vazquez-Mayagoitia https://sites.google.com/site/alvarovazquezmayagoitia/goals/codes/nwchem-notes/generator-of-aim-wavefunction-files-nwchem
|
2013-08-02 18:14:57 +00:00 |
|
c60_ecp
|
update
|
2019-10-02 13:02:40 -07:00 |
|
carbon-core-fon
|
updated tests
|
2013-03-06 22:29:21 +00:00 |
|
carbon-frac
|
new tests for fractional calculations
|
2012-02-29 21:29:36 +00:00 |
|
carbon-frac-so
|
zora updates
|
2023-03-25 00:06:16 -07:00 |
|
carbon_fon
|
zora updates
|
2023-03-25 00:06:16 -07:00 |
|
ccsdt_ompt_w3pvdz
|
added ccsd_t case to test nga_wait problem
|
2022-04-08 10:13:47 -07:00 |
|
ccsdt_w3pvdz
|
added ccsd_t case to test nga_wait problem
|
2022-04-08 10:13:47 -07:00 |
|
cdft_jarv1
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
CF3COOmWat_SMD_M062X
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
ch2_props4_bp
|
updates
|
2023-07-19 16:34:16 -07:00 |
|
ch3_m06-hf
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
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ch3f-lc-wpbe
|
simplify start to avoid reusing drv.hess
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2025-04-25 10:12:51 -07:00 |
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ch3f-lc-wpbeh
|
simplify start to avoid reusing drv.hess
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2025-04-25 10:12:51 -07:00 |
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ch3f_bvp86
|
bvp86 functional test
|
2013-06-19 05:25:31 +00:00 |
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ch3f_cosmo_efg_1
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
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ch3f_cosmo_efg_2
|
simplify start to avoid reusing drv.hess
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2025-04-25 10:12:51 -07:00 |
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ch3f_notrans_bq
|
simplify start to avoid reusing drv.hess
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2025-04-25 10:12:51 -07:00 |
|
ch3f_notrans_cosmo
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3f_rot
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
ch3f_trans
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
ch3f_trans_bq
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3f_trans_cam_nmr
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3f_trans_cosmo
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3f_unrot
|
updated baseline
|
2013-03-12 17:14:24 +00:00 |
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ch3f_zora_shielding
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3oh-transden
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
CH3OH2pWat_SMD_M062X
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
CH3OH2pWat_SMD_M062X_opt
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
ch3radical_rot
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3radical_rot_mp
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3radical_unrot
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3radical_unrot_mp
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
ch3radical_unrot_restart
|
open shell hessian with restart
|
2017-03-17 22:59:35 +00:00 |
|
ch4-dft-scf-prop
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
ch4-scf-dft-prop
|
QA tests to check https://github.com/nwchemgit/nwchem/issues/776
|
2023-09-22 09:12:06 -07:00 |
|
ch4_zts
|
update [ci skip]
|
2019-10-28 13:53:03 -07:00 |
|
ch4cl_zts
|
update
|
2019-10-30 15:10:55 -07:00 |
|
ch5n_nbo
|
update [ci skip]
|
2023-01-16 10:45:55 -08:00 |
|
chem_library_h4_sto6g_0.000
|
chem_library_h4_sto6g_0.000
|
2023-07-28 16:16:22 -07:00 |
|
cho_bp_props
|
updates
|
2023-07-19 16:34:16 -07:00 |
|
cho_bp_zora_finite
|
removed memory line
|
2019-09-25 09:50:29 -07:00 |
|
cho_cs_analytic_trans
|
updates
|
2023-07-19 16:34:16 -07:00 |
|
cnh5_m06-2x
|
HvD: Changed runtests.mpi.unix so that each time a calculation fails
|
2012-05-17 17:54:27 +00:00 |
|
co-civecs-td
|
updated test cases
|
2014-01-07 01:34:02 +00:00 |
|
co-core-td
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
co-td
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
co_core
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
cosmo_cl
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
cosmo_cl_ks
|
HvD: Re-enabled the Klamt-Schuurmann model. There were a couple of things
|
2014-10-19 06:24:54 +00:00 |
|
cosmo_h2cco2
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
cosmo_h2cco2_opt
|
Add missing ks flag.
|
2025-12-09 12:49:35 -08:00 |
|
cosmo_h2cco2mg
|
modifications as result of previous commit 11a9f81752
|
2023-08-09 18:13:27 -07:00 |
|
cosmo_h2cco2mg_ecp
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
cosmo_h2cco2na
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
cosmo_h2o
|
modifications as result of previous commit 11a9f81752
|
2023-08-09 18:13:27 -07:00 |
|
cosmo_h2o_bq
|
update after commit 61fdf8d37d [ci skip]
|
2021-07-15 09:29:24 -07:00 |
|
cosmo_h2o_dft
|
potcorr [true|false]
|
2025-08-26 17:48:53 -07:00 |
|
cosmo_h3co
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
cosmo_h3co_ecp
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
cosmo_h3co_gp
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
cosmo_na
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
cosmo_na_ks
|
HvD: Re-enabled the Klamt-Schuurmann model. There were a couple of things
|
2014-10-19 06:24:54 +00:00 |
|
cosmo_nacl
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
cosmo_nacl_ks
|
HvD: Re-enabled the Klamt-Schuurmann model. There were a couple of things
|
2014-10-19 06:24:54 +00:00 |
|
cosmo_params
|
modifications as result of previous commit 11a9f81752
|
2023-08-09 18:13:27 -07:00 |
|
cosmo_trichloroethene
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
crown
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
cs-ano-uncontr
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
cs-ano-uncontr-so
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
cu2_m06-l
|
update because of r27971 commit
|
2017-09-08 00:35:39 +00:00 |
|
cui_hiraobs
|
fix memory line [ci skip]
|
2022-04-08 12:20:15 -07:00 |
|
cytosine_ccsd
|
no memory line in QA input files
|
2020-01-10 17:02:36 -08:00 |
|
detci_bug
|
mcscf test
|
2011-02-02 15:04:57 +00:00 |
|
dft_ar2p_wb97
|
remove weird characters [ci skip]
|
2022-10-22 18:21:24 -07:00 |
|
dft_boron_imom
|
imom input option
|
2024-03-07 08:19:01 -08:00 |
|
dft_bsse
|
Add Huub's discussion to the SVN
|
2010-11-10 16:56:11 +00:00 |
|
dft_bsse_d3
|
HvD: Actually the Grimme dispersion contributions are already included in the
|
2014-06-06 17:49:28 +00:00 |
|
dft_bsse_d3_opt
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
dft_c2br6_vdw4
|
tzvp basis [ci skip]
|
2022-03-08 13:42:45 -08:00 |
|
dft_ch3_h2o_revm06
|
revm06 and rev06-L tests
|
2018-08-24 17:22:19 -07:00 |
|
dft_ch3ochch32
|
update
|
2017-09-12 01:30:53 +00:00 |
|
dft_cr2
|
HvD: In the CVS era the $Id: $ tags in the source code files would
|
2010-10-29 18:04:21 +00:00 |
|
dft_feco5
|
increased energy accuracy [ci skip]
|
2022-02-04 15:31:21 -08:00 |
|
dft_formaldehyde_mom
|
Initial maximum overlap method
|
2024-02-28 17:31:46 -08:00 |
|
dft_he2+
|
removed ft97 because of github actions failures
|
2021-07-29 10:22:40 -07:00 |
|
dft_he2p_wb97
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-26 17:18:36 -08:00 |
|
dft_he_mvs15
|
test case for xmvs15
|
2015-10-06 01:58:10 +00:00 |
|
dft_hess_rest
|
noscf dft for hessian restart [ci skip]
|
2023-08-17 17:28:07 -07:00 |
|
dft_hess_start
|
hessian restart
|
2017-09-13 21:24:31 +00:00 |
|
dft_hyperf_zno
|
removed extra start
|
2017-03-04 02:01:42 +00:00 |
|
dft_hyperf_zno6bq
|
update including zn bare ecps [ci skip]
|
2026-01-02 16:38:59 -08:00 |
|
dft_li2freq
|
increased tolerances
|
2017-09-14 16:40:41 +00:00 |
|
dft_m05nh2ch3
|
HvD: Updated a couple more baselines. Also removed a couple of directories
|
2010-10-28 07:08:17 +00:00 |
|
dft_meta
|
update
|
2017-09-13 22:27:46 +00:00 |
|
dft_mfm_ch3
|
ch3 double test for mn functionals
|
2021-08-03 10:35:43 -07:00 |
|
dft_mo3co
|
Update DOI resolver
|
2019-09-17 18:36:16 +09:00 |
|
dft_mpw1k
|
HvD: Updating the baselines to get the molecular orientations right.
|
2013-09-25 05:04:07 +00:00 |
|
dft_mpwb1khf
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
dft_napht_masvp
|
test for ma basis
|
2026-04-30 14:08:04 -07:00 |
|
dft_ncap
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-26 17:18:36 -08:00 |
|
dft_ne2p_wb97x
|
removed weird character [ci skip]
|
2022-10-24 10:29:04 -07:00 |
|
dft_ne_n12
|
bug fix: Exchange n12 functional was not ready for closed shell https://github.com/nwchemgit/nwchem/issues/303
|
2021-01-08 15:26:25 -08:00 |
|
dft_nio_r2scan
|
open-shell test for r2scan
|
2025-01-20 16:50:52 -08:00 |
|
dft_nio_r2scanl
|
open-shell test for r2scanl
|
2025-01-22 15:03:22 -08:00 |
|
dft_ozone
|
update [ci skip]
|
2019-09-25 22:42:06 -07:00 |
|
dft_pt13_spinsetf
|
test for dft:spinset=f
|
2023-08-11 17:05:25 -07:00 |
|
dft_r2scan0
|
QA test for r2scan0
|
2022-10-20 13:55:35 -07:00 |
|
dft_rscan
|
QA tests for rSCAN
|
2019-08-19 14:36:40 -04:00 |
|
dft_s12gh
|
update [ci skip]
|
2019-09-25 22:42:06 -07:00 |
|
dft_s66x8_waterdimer
|
revm11 functional
|
2021-07-30 20:48:51 -07:00 |
|
dft_scan
|
scan QA from D. Mejia-Rodriguez
|
2018-02-23 22:54:55 -08:00 |
|
dft_scanl
|
tighter parameters
|
2019-11-02 11:20:14 -07:00 |
|
dft_semidirect
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
dft_si2cb3p86
|
Update DOI resolver
|
2019-09-17 18:36:16 +09:00 |
|
dft_sicoep_h2
|
Update output to match 6.0 release
|
2010-11-01 22:26:27 +00:00 |
|
dft_sicperth2o
|
Update output to match 6.0 release
|
2010-11-01 22:26:27 +00:00 |
|
dft_siosi3
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
dft_siosi3_cdfit_2c
|
test case for sodft with cdfitting
|
2017-04-06 04:19:48 +00:00 |
|
dft_siosi3_elpa
|
elpa QA test
|
2023-06-28 17:26:26 -07:00 |
|
dft_smear
|
added dft_smear QA test
|
2019-11-18 21:55:37 -08:00 |
|
dft_tennessine
|
test for element with z=118
|
2023-07-11 15:09:05 -07:00 |
|
dft_waterdimer_wb97d3
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
dft_x
|
update [ci skip]
|
2019-09-25 22:42:06 -07:00 |
|
dft_xdm1
|
update [ci skip]
|
2019-09-25 14:52:36 -07:00 |
|
dftd3_c6cn
|
dftd3_c6cn
|
2023-01-18 18:38:31 -08:00 |
|
dielsalder
|
HvD: The dielsalder test case was not always reproducible enough causing
|
2013-12-03 19:19:28 +00:00 |
|
dimqm
|
Dim/qm closed and open shell code merger.
|
2017-10-25 17:27:46 +00:00 |
|
dimqm_fd_pol
|
QA refresh after commit f0a18b78d3 and 470fab6ef0
|
2019-03-19 11:18:00 -07:00 |
|
disp_dimer_ch4
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
disp_dimer_ch4_cgmin
|
simplify start to avoid reusing drv.hess
|
2025-04-25 10:12:51 -07:00 |
|
dmo_tddft_cd
|
It appears that much of the functionality of
|
2016-01-26 19:51:48 +00:00 |
|
dmo_tddft_cd_velocity
|
input cleanup
|
2023-09-26 16:15:06 -07:00 |
|
dntmc_h2o_nh3
|
HvD: Moved the baseline output to the correct place. The test case is currently
|
2012-05-17 18:28:11 +00:00 |
|
dplot
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
dplot_dft
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
ducc_be
|
output refresh
|
2021-12-08 16:19:27 -08:00 |
|
ecp_freq
|
ecp frequencies
|
2025-05-23 18:50:26 -07:00 |
|
esa-water
|
simple check
|
2017-12-04 14:06:42 -08:00 |
|
esp
|
HvD: Verified base lines upto and including tce_lr_ccsd_tq now.
|
2010-10-27 02:02:57 +00:00 |
|
esp_benzene
|
ESP benzene from DOI:10.1002/jcc.540110404
|
2018-09-21 12:56:31 -07:00 |
|
esp_uhf
|
HvD: Updating this baseline inline with the changes to the orientation of the
|
2013-09-25 17:56:02 +00:00 |
|
et_zn_dimer
|
update
|
2024-11-07 16:23:50 -08:00 |
|
etf_hcons
|
improved numerics [ci skip]
|
2025-09-22 16:54:49 -07:00 |
|
ethane_qmmm
|
update
|
2019-10-02 13:02:40 -07:00 |
|
ethanol
|
update
|
2025-11-03 14:28:22 -08:00 |
|
etrans-fmo
|
test case for the fragment orbital approach for calculating the electronic coupling between two monomers. Implementation contributed by Alexandr Fonari from the Bredas group.
|
2013-08-19 20:26:09 +00:00 |
|
etrans_hep
|
etrans h to hplus test from documentation
|
2019-07-18 14:39:57 -07:00 |
|
fcidump_hf
|
fcidump hf example [ci skip]
|
2020-09-08 18:43:48 -07:00 |
|
fe2-broken-symm
|
added another broken symm example
|
2012-08-21 17:08:34 +00:00 |
|
fh_m06
|
HvD: The input file and the baseline file had the wrong names.
|
2014-02-25 19:55:52 +00:00 |
|
geom_load_pdb
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
geom_load_xyz
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
geom_zmatrix
|
patch from Marcof http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2051
|
2016-05-13 02:01:48 +00:00 |
|
grad_nh3_trimer
|
scs update
|
2014-09-04 19:02:48 +00:00 |
|
grad_ozone
|
HvD: Updated more baselines in line with the introduction of the SCS-MP2
|
2013-09-12 17:26:29 +00:00 |
|
gw_closedshell
|
Update GW QA and add BSE QA
|
2025-10-17 13:24:38 -07:00 |
|
gw_openshell
|
output update
|
2025-10-17 13:24:40 -07:00 |
|
gw_symmetry
|
Update GW QA and add BSE QA
|
2025-10-17 13:24:38 -07:00 |
|
h-doublet
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
h2_bnl
|
update baseline
|
2013-04-12 18:50:06 +00:00 |
|
h2_bnl2007
|
first checkin of sr-hfexch HSE test
|
2012-08-15 05:23:35 +00:00 |
|
h2co_zts_par
|
Adding parallelization over beads to the string method
|
2024-01-22 13:54:27 -05:00 |
|
H2COMetnl_VEMExcSSP_TDB3LYP
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
H2COMetnl_VEMExcSSP_TDB3LYP-2
|
New test case for vem=2
|
2024-07-24 20:57:15 -07:00 |
|
H2COWat_VEMExc_CISHF
|
update
|
2024-07-30 13:42:19 -07:00 |
|
h2mp2
|
HvD: Updated more baselines in line with the introduction of the SCS-MP2
|
2013-09-12 17:26:29 +00:00 |
|
h2o
|
update
|
2017-11-19 10:50:24 -08:00 |
|
h2o-b3lyp-disp
|
QA output refresh
|
2015-09-03 22:10:52 +00:00 |
|
h2o-bhlyp
|
bhlyp test
|
2011-06-14 06:12:04 +00:00 |
|
h2o-camb3lyp-pol
|
QA refresh after commit f0a18b78d3 and 470fab6ef0
|
2019-03-18 18:32:20 -07:00 |
|
h2o-camb3lyp-pol-cdfit
|
output refresh [ci skip]
|
2019-07-01 12:18:45 -07:00 |
|
h2o-cambeckehh
|
HvD: Carrying over the last changes to the QA tests from the
|
2010-10-28 01:00:11 +00:00 |
|
h2o-campbe0
|
QA refresh after commit f0a18b78d3 and 470fab6ef0
|
2019-03-18 18:32:20 -07:00 |
|
h2o-hse
|
hse test case
|
2012-08-15 21:06:55 +00:00 |
|
h2o-hse-srhf
|
first checkin of sr-hfexch HSE test
|
2012-08-15 05:24:52 +00:00 |
|
h2o-lcpbe
|
HvD: Carrying over the last changes to the QA tests from the
|
2010-10-28 01:00:11 +00:00 |
|
h2o-noscf
|
HvD: Updated a couple more baselines. Also removed a couple of directories
|
2010-10-28 07:08:17 +00:00 |
|
h2o-occup-1
|
updated output
|
2013-07-25 15:04:41 +00:00 |
|
h2o-occup-2
|
updated input and output
|
2013-07-25 15:07:24 +00:00 |
|
h2o-response
|
QA refresh after commit f0a18b78d3 and 470fab6ef0
|
2019-03-18 18:32:20 -07:00 |
|
h2o-ssb-d
|
HvD: Updating the baselines as far as the dispersion correction
|
2014-06-06 18:23:18 +00:00 |
|
h2o-ssb-d-b3lyp
|
HvD: Updated the baseline as far as the dispersion correction printing
|
2014-06-06 18:19:48 +00:00 |
|
h2o-ssb-d-opt
|
HvD: Updating the baselines as far as the dispersion correction
|
2014-06-06 18:23:18 +00:00 |
|
h2o-td
|
fix memory line [ci skip]
|
2022-04-08 12:20:15 -07:00 |
|
h2o2-prop-notrans
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
h2o2-response
|
QA refresh after commit f0a18b78d3 and 470fab6ef0
|
2019-03-18 18:32:20 -07:00 |
|
h2o2-response-uhf
|
removed memory input line [ci skip]
|
2022-01-14 12:02:14 -08:00 |
|
h2o2-response-uhf-damping
|
removed memory input line [ci skip]
|
2022-01-14 12:02:14 -08:00 |
|
h2o2_fde
|
update [ci skip]
|
2022-12-13 16:42:34 -08:00 |
|
h2o_bnl
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
h2o_bnl2007_tddft
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
h2o_ccca
|
output refresh with scs bits
|
2015-09-26 01:15:28 +00:00 |
|
h2o_cg_opt
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h2o_cg_opt_cosmo
|
QA test for COSMO+CGMIN+OPT
|
2022-10-24 14:53:32 -07:00 |
|
h2o_cg_opt_rob3lyp
|
stop the self-damaging habit of explicit memory definition
|
2015-11-13 00:38:05 +00:00 |
|
h2o_cg_opt_ub3lyp
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h2o_cg_to_diag
|
HvD: Edo's changes around the DIIS reset thing caused this job to fail
|
2012-12-03 19:49:43 +00:00 |
|
h2o_cg_to_diag_ub3lyp
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h2o_core
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
h2o_core_hole
|
updates tests
|
2013-03-06 22:26:59 +00:00 |
|
h2o_dftmp2_cgmin
|
HvD: Fixed some plumbing so that now using double hybrid functionals
|
2013-11-27 18:11:08 +00:00 |
|
h2o_diag_opt
|
stop the self-damaging habit of explicit memory definition
|
2015-11-13 00:38:05 +00:00 |
|
h2o_diag_opt_ub3lyp
|
stop the self-damaging habit of explicit memory definition
|
2015-11-13 00:39:07 +00:00 |
|
h2o_diag_to_cg
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h2o_diag_to_cg_ub3lyp
|
update
|
2017-09-13 22:32:39 +00:00 |
|
h2o_dk
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
h2o_fixed
|
output update
|
2018-05-04 11:25:19 -07:00 |
|
h2o_frozemb
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h2o_hcons
|
input and output update to make test more reproducible [ci skip]
|
2022-01-20 10:56:31 -08:00 |
|
h2o_opt
|
HvD: Finally fixed the bug that caused the geometry optimizer to fail in
|
2014-10-07 21:24:59 +00:00 |
|
h2o_opt_simint
|
Revert "bug fixes for simint interface"
|
2019-09-20 17:03:24 -07:00 |
|
h2o_qmd
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
h2o_raman_1
|
update test case
|
2015-09-23 00:34:39 +00:00 |
|
h2o_raman_2
|
update test case
|
2015-09-23 00:34:29 +00:00 |
|
h2o_raman_3
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
h2o_raman_4
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
h2o_raman_5
|
update test case
|
2015-09-23 00:33:49 +00:00 |
|
h2o_rodft
|
rodft test case
|
2011-01-12 18:39:26 +00:00 |
|
h2o_rpbe0_cg
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h2o_selci
|
added tol2e 1d-12 to h2o_selci. added to doqmtests.mpi [travis skip]
|
2020-06-16 16:16:12 -07:00 |
|
h2o_ub3lyp_cg
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h2o_udftmp2_cgmin
|
HvD: Fixed some plumbing so that now using double hybrid functionals
|
2013-11-27 18:11:08 +00:00 |
|
h2o_vs98
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
h2o_vscf
|
Fix restart of VSCF
|
2011-10-27 21:13:50 +00:00 |
|
h2o_zts
|
Update to latest code
|
2011-10-25 22:49:37 +00:00 |
|
h2s_finite
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
h3_dirdyvtst
|
update
|
2019-10-02 13:02:40 -07:00 |
|
h3tr1
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
had
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
He_b2plyp_cc-vqz
|
removed dftmp2 direct [ci skip]
|
2020-08-31 09:41:43 -07:00 |
|
He_scf-mp2_cc-vqz
|
HvD: Updating baselines in response to the addition of the SCS-MP2 capability.
|
2013-09-11 19:49:13 +00:00 |
|
He_scs-mp2_cc-vqz
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
hess_actlist
|
test for numerical hessian with actlist plus hessian compression
|
2011-11-03 21:12:36 +00:00 |
|
hess_biph
|
update [ci skip]
|
2019-10-28 13:53:03 -07:00 |
|
hess_c6h6
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
hess_c6h6_restart
|
test case for hessian restarts
|
2017-03-10 19:16:47 +00:00 |
|
hess_cg_nh3_b3lyp
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
hess_ch4
|
disable restart with set directive to keep same old output
|
2017-12-14 13:53:40 -08:00 |
|
hess_cr2
|
HvD: First draft of a semi stringent open-shell hessian test.
|
2013-04-27 03:27:53 +00:00 |
|
hess_h2o
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
hess_nh3
|
scs update
|
2014-09-04 19:06:52 +00:00 |
|
hess_nh3_dimer
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
hess_nh3_ub3lyp
|
output update
|
2018-04-26 17:23:14 -07:00 |
|
hess_nh3_ub3lyp_restart
|
test case for open shell hessian restart
|
2017-03-10 19:51:00 +00:00 |
|
hg-1e-hfc-x2c
|
added scalar x2c hyperfine coupling routine and the corresponding
|
2022-04-22 14:25:30 -04:00 |
|
hgh-hfc-x2c-gnuc
|
added scalar x2c hyperfine coupling routine and the corresponding
|
2022-04-22 14:25:30 -04:00 |
|
hgh-hfc-x2c-pnuc
|
added scalar x2c hyperfine coupling routine and the corresponding
|
2022-04-22 14:25:30 -04:00 |
|
hi_nodisk
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
hi_zora_sf
|
update
|
2023-02-05 14:55:26 -08:00 |
|
hi_zora_so
|
increase grid [ci skip]
|
2019-09-26 11:48:33 -07:00 |
|
i2_zora_so
|
updated baseline to reflect xc_exso.F changes
|
2014-04-23 20:04:35 +00:00 |
|
input_atom_names
|
scratch file prefix
|
2023-07-11 11:00:10 +03:00 |
|
intchk
|
HvD: The nosegment basis set keyword has been eliminated from the code.
|
2014-06-10 18:10:45 +00:00 |
|
k6h2o
|
HvD: Added and fixed the test cases in line with the ones that were introduced
|
2012-02-01 22:31:28 +00:00 |
|
li2h2_tce_ccsd
|
HvD: Adding one subgroup test (we will see how that goes).
|
2014-02-28 07:43:08 +00:00 |
|
li3-c2v
|
QA refresh after commit f0a18b78d3 and 470fab6ef0
|
2019-03-18 18:32:20 -07:00 |
|
libxc-h2o-camb3lyp-pol
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
libxc_ch3_cf22d
|
added libxc cf22d tests [ci skip]
|
2025-08-21 14:38:43 -07:00 |
|
libxc_h2o_cf22d
|
added libxc cf22d tests [ci skip]
|
2025-08-21 14:38:43 -07:00 |
|
libxc_he2+
|
lbxc qa test [ci skip]
|
2021-07-01 08:07:23 -07:00 |
|
libxc_he2p_wb97
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-27 14:25:12 -08:00 |
|
libxc_li2freq
|
more libxc qas [ci skip]
|
2021-07-01 13:03:12 -07:00 |
|
libxc_ne2p_wb97x
|
removed weird characters [ci skip]
|
2022-10-22 18:04:37 -07:00 |
|
libxc_o2_bnl
|
more libxc qas
|
2021-07-02 16:33:44 -07:00 |
|
libxc_rscan
|
more libxc qas
|
2021-07-07 19:08:53 -07:00 |
|
libxc_scanl
|
scanl
|
2022-11-09 17:27:00 -08:00 |
|
libxc_tddftgrad_h2
|
libxc qas [ci skip]
|
2021-07-02 17:40:16 -07:00 |
|
libxc_tddftgrad_n2_uks
|
more libxc qas [ci skip]
|
2021-07-02 16:33:44 -07:00 |
|
libxc_waterdimer_bmk
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32 [ci skip]
|
2026-01-28 13:30:16 -08:00 |
|
localize-ibo-aa
|
IBO localization code improvements
|
2025-01-16 16:49:20 -05:00 |
|
localize-ibo-allyl
|
IBO localization code improvements
|
2025-01-16 16:49:20 -05:00 |
|
localize-pm-aa
|
input simplified
|
2025-01-16 17:35:25 -08:00 |
|
localize-pm-allyl
|
Bugfix for energies of virtual Pipek-Mezey (PM) localized orbitals
|
2025-01-16 10:02:31 -05:00 |
|
lucia_mcscf
|
renamed following QA convention [ci skip]
|
2022-03-29 09:47:41 -07:00 |
|
lucia_mcscf_h2
|
renamed following QA convention [ci skip]
|
2022-03-29 09:47:41 -07:00 |
|
lys_qmmm
|
update
|
2019-10-01 23:25:54 -07:00 |
|
lysH-qmmm
|
Update k6h2o & lysH-qmmm to run
|
2010-12-07 21:04:44 +00:00 |
|
m08hx_ch3
|
refernce output
|
2012-02-03 00:16:53 +00:00 |
|
m08hx_h2o
|
reference output
|
2012-02-03 00:17:25 +00:00 |
|
m08so_ch3
|
m08so test
|
2012-02-03 06:12:24 +00:00 |
|
m08so_h2o
|
m08so test
|
2012-02-03 06:14:12 +00:00 |
|
m11-l_ch3
|
m11-l test
|
2012-02-03 06:08:55 +00:00 |
|
m11-l_h2o
|
m11-l test
|
2012-02-03 06:05:47 +00:00 |
|
m11_ch3
|
m11 test
|
2012-02-03 05:57:16 +00:00 |
|
m11_h2o
|
m11 test
|
2012-02-03 06:00:08 +00:00 |
|
mcscf_ch2
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
mcscf_ozone
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
mep-test
|
output update after latest mep changes e622b1ecce
|
2022-08-12 11:00:09 -07:00 |
|
metagga_li4h4_0_dldf_dldf
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_hfx_b95
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_m05_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_m05_m05
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_m06_0
|
output updated. however this test is still prone to failures
|
2017-09-12 01:52:26 +00:00 |
|
metagga_li4h4_0_m06_m06
|
update
|
2017-09-12 01:56:40 +00:00 |
|
metagga_li4h4_0_m08hx_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_m08hx_m08hx
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_m11_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_m11_m11
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_m062x_0
|
update
|
2017-09-12 01:53:37 +00:00 |
|
metagga_li4h4_0_m062x_m06
|
update
|
2017-09-12 01:54:03 +00:00 |
|
metagga_li4h4_0_pkzb_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_pkzb_pkzb
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_tpss_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_tpss_tpss
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_vs98_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_0_vs98_vs98
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_dldf_dldf
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_hfx_b95
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_m05_0
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32 [ci skip]
|
2026-01-28 09:39:00 -08:00 |
|
metagga_li4h4_1_m05_m05
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_m06_0
|
update
|
2017-09-13 00:52:18 +00:00 |
|
metagga_li4h4_1_m06_m06
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_m08hx_0
|
output and input file refresh. related to https://github.com/nwchemgit/nwchem/issues/109
|
2019-04-09 18:37:55 -07:00 |
|
metagga_li4h4_1_m08hx_m08hx
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_m11_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_m11_m11
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_m062x_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_m062x_m06
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_pkzb_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_pkzb_pkzb
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_tpss_0
|
output and input file refresh. related to https://github.com/nwchemgit/nwchem/issues/108
|
2019-04-09 17:40:19 -07:00 |
|
metagga_li4h4_1_tpss_tpss
|
output and input file refresh. related to https://github.com/nwchemgit/nwchem/issues/108
|
2019-04-09 17:40:19 -07:00 |
|
metagga_li4h4_1_vs98_0
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
metagga_li4h4_1_vs98_vs98
|
HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete
|
2015-02-04 00:41:43 +00:00 |
|
mp2_scs_n2
|
Update DOI resolver
|
2019-09-17 18:36:16 +09:00 |
|
mp2_si2h6
|
output update
|
2017-10-04 23:55:49 +00:00 |
|
myo
|
Change the title to the new format.
|
2000-01-19 17:17:59 +00:00 |
|
n2_ccsd
|
scs update
|
2014-09-04 18:03:50 +00:00 |
|
n2_ccsdtoks
|
added n2_ccsdtoks
|
2022-03-08 18:36:34 -08:00 |
|
n2_rodft_lrc
|
HvD: Updated the base to correspond with the nwdft DFT library.
|
2013-06-18 19:57:53 +00:00 |
|
na_k
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
natom_iorb
|
test for i-orbitals
|
2014-12-04 20:17:49 +00:00 |
|
Ne_b2plyp_cc-vqz
|
removed dftmp2 direct [ci skip]
|
2020-08-31 09:41:43 -07:00 |
|
Ne_scf-mp2_cc-vqz
|
HvD: Updating baselines in response to the addition of the SCS-MP2 capability.
|
2013-09-11 19:49:13 +00:00 |
|
Ne_scs-mp2_cc-vqz
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
neb-fch3cl
|
update for QA output files
|
2024-08-12 16:35:10 -07:00 |
|
neb-h3
|
update
|
2025-04-15 10:44:54 -07:00 |
|
neb-isobutene
|
update for QA output files
|
2024-08-12 16:35:10 -07:00 |
|
nwxc_ad_nwdft_1ar
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_1he
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_1kr
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_1ne
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_1xe
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_3he
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_4as
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_4n
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_4p
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_4sb
|
HvD: Adding test case for the automatic differentiation code.
|
2015-05-25 05:39:59 +00:00 |
|
nwxc_ad_nwdft_bnz
|
HvD: Committing this data mainly for future record. The timings in these outputs
|
2015-07-06 22:18:14 +00:00 |
|
nwxc_ad_nwdft_bnzp
|
Fix bash shebangs: make /usr/bin/env find bash in paths
|
2021-11-07 14:06:22 -08:00 |
|
nwxc_ad_tddft_1ar
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_1he
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_1kr
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_1ne
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_1xe
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_3he
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_4as
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_4n
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_4p
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_ad_tddft_4sb
|
HvD: Test cases for the automatic differentiation 2nd derivatives.
|
2015-05-25 06:04:34 +00:00 |
|
nwxc_mx_nwdft_1ar
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_1he
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_1kr
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_1ne
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_1xe
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_3he
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_4as
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_4n
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_4p
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_4sb
|
HvD: Adding the symbolic algebra test cases.
|
2015-05-25 05:47:02 +00:00 |
|
nwxc_mx_nwdft_bnz
|
HvD: Committing this data mainly for future record. The timings in these outputs
|
2015-07-06 22:18:14 +00:00 |
|
nwxc_mx_nwdft_bnzp
|
Fix bash shebangs: make /usr/bin/env find bash in paths
|
2021-11-07 14:06:22 -08:00 |
|
nwxc_mx_tddft_1ar
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_1he
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_1kr
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_1ne
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_1xe
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_3he
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_4as
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_4n
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_4p
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_mx_tddft_4sb
|
HvD: Test case for the 2nd derivatives of the symbolic algebra code.
|
2015-05-25 06:11:36 +00:00 |
|
nwxc_nwdft_1ar
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_1he
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_1kr
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_1ne
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_1xe
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_3he
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_4as
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_4n
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_4p
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_4sb
|
HvD: Updating the test cases for the hand written code. These results
|
2015-05-23 06:00:07 +00:00 |
|
nwxc_nwdft_bnz
|
HvD: Committing this data mainly for future record. The timings in these outputs
|
2015-07-06 22:18:14 +00:00 |
|
nwxc_nwdft_bnzp
|
Fix bash shebangs: make /usr/bin/env find bash in paths
|
2021-11-07 14:06:22 -08:00 |
|
nwxc_nwdft_u1he
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_1ar
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
nwxc_pspw_1he
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_1kr
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_1ne
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_1xe
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_3he
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_4as
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_4n
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_4p
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_4sb
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_1ar
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_1he
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_1kr
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_1ne
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_1xe
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_3he
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_4as
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_4n
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_4p
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_new_4sb
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_u1he
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_pspw_u1ne
|
HvD: Activated the SVN Id: expansion.
|
2013-06-22 03:42:03 +00:00 |
|
nwxc_tddft_1ar
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_1he
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_1kr
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_1ne
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_1xe
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_3he
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_4as
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_4n
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_4p
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
nwxc_tddft_4sb
|
HvD: Adding the Becke86B functional.
|
2014-04-04 04:43:37 +00:00 |
|
o2_bnl
|
output
|
2014-09-04 22:35:04 +00:00 |
|
o2_bnl2007
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
o2_ccca
|
memory line [ci skip]
|
2023-01-16 14:37:22 -08:00 |
|
o2_hfattn
|
HvD: Carrying over the last changes to the QA tests from the
|
2010-10-28 01:00:11 +00:00 |
|
o2_zora_so
|
update [ci skip]
|
2019-10-15 18:38:15 -07:00 |
|
o2minus-td
|
fix memory line [ci skip]
|
2022-04-08 12:20:15 -07:00 |
|
o3-broken-symm
|
add input files from edo
|
2012-01-10 01:04:40 +00:00 |
|
o3-mixang
|
add edo's input file for mixang and broken symm
|
2012-01-10 01:05:34 +00:00 |
|
oh2
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
oh3tr3
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
oniom1
|
HvD: Updating baselines in response to the addition of the SCS-MP2 capability.
|
2013-09-11 19:49:13 +00:00 |
|
oniom2
|
update [ci skip]
|
2019-09-27 15:33:53 -07:00 |
|
oniom3
|
HvD: The canonicallization of the displacement vectors was not entirely
|
2014-06-24 20:55:27 +00:00 |
|
oniom4
|
update
|
2019-10-02 23:51:46 -07:00 |
|
p2ta-ex-opt
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
p2ta-vem
|
updated output
|
2024-07-28 17:57:51 -07:00 |
|
p2ta-vem-ri
|
QA input [ci skip]
|
2025-11-06 17:34:30 -08:00 |
|
paw
|
...EJB
|
2015-09-30 20:34:43 +00:00 |
|
paw-benzene
|
adding new paw test...EJB
|
2015-09-30 22:45:35 +00:00 |
|
pbe-tddft
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
pbo_nesc1e
|
nosegment gone
|
2014-09-04 17:22:30 +00:00 |
|
PhoDMSO_SMD_HF
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
PhoWat_SMD_HF
|
Update QA tests and use MA
|
2021-11-12 15:42:20 -08:00 |
|
pkzb
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
prep
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
prop_cg_nh3_b3lyp
|
update after commit aec40a5d35 to use only i<j pairs [ci skip]
|
2023-07-20 10:33:41 -07:00 |
|
prop_ch3f
|
moving to direct scf to improve numerical stability
|
2017-12-12 13:10:49 -08:00 |
|
prop_gcube
|
QA test for gaussian cube generation of potential and field
|
2012-06-18 18:10:47 +00:00 |
|
prop_h2o
|
HvD: According to Niri Fukui-indeces can only be computed for open-shell
|
2012-01-10 21:39:48 +00:00 |
|
prop_mep_gcube
|
Fix spelling error due to my commit msg
|
2017-12-05 01:14:15 +00:00 |
|
prop_uhf_ch3f
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32 [ci skip]
|
2026-01-28 13:30:16 -08:00 |
|
prop_uhf_h2o
|
update after commit aec40a5d35 to use only i<j pairs [ci skip]
|
2023-07-18 18:04:40 -07:00 |
|
propene
|
new test case
|
2011-05-16 06:22:13 +00:00 |
|
pspw
|
changed efield to atom_efield...EJB
|
2021-03-08 22:37:20 -08:00 |
|
pspw-grimme
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw2
|
...EJB
|
2015-09-30 20:18:19 +00:00 |
|
pspw_acm_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_b3lyp_h2o
|
update
|
2022-02-01 11:48:21 -08:00 |
|
pspw_becke97_h2o
|
fix out of heap memory error 9fcb2bdb88 https://github.com/nwchemgit/nwchem/issues/476#issuecomment-964791717 [ci skip]
|
2021-11-12 12:49:16 -08:00 |
|
pspw_becke98_h2o
|
fix out of heap memory error 9fcb2bdb88 https://github.com/nwchemgit/nwchem/issues/476#issuecomment-964791717 [ci skip]
|
2021-11-10 09:46:05 -08:00 |
|
pspw_beef_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_blyp_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
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pspw_bp86_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
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pspw_bp91_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
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pspw_hcth120_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_hcth147_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_hcth407_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_hcth_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_hse_h2o
|
update
|
2022-02-01 11:48:21 -08:00 |
|
pspw_m06-l_h2o
|
adding m06 and m06-l QA tests...EJB
|
2020-02-05 17:18:56 -08:00 |
|
pspw_m06_h2o
|
adding m06 and m06-l QA tests...EJB
|
2020-02-05 17:18:56 -08:00 |
|
pspw_md
|
...EJB
|
2015-09-30 18:25:36 +00:00 |
|
pspw_mpw1k_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_pbe0_h2o
|
update
|
2022-02-01 11:48:21 -08:00 |
|
pspw_pbesol_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_polarizability
|
...EJB
|
2015-09-30 16:48:10 +00:00 |
|
pspw_pw91_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_qmmm
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
pspw_revpbe_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_scan_h2o
|
output update [ci skip]
|
2022-01-18 18:00:59 -08:00 |
|
pspw_SiC
|
...EJB
|
2015-09-30 16:48:00 +00:00 |
|
pspw_sogga11-x_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_sogga_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_stress
|
tightened tolerances [ci skip]
|
2023-01-16 17:53:23 -08:00 |
|
pspw_tpss03_h2o
|
revert commit 955888bd0b
|
2021-11-08 17:43:05 -08:00 |
|
pspw_vs98_h2o
|
update
|
2022-02-01 11:48:21 -08:00 |
|
ptatom
|
output update [ci skip]
|
2022-01-20 09:47:59 -08:00 |
|
pyqa
|
output updated after commit f6f1d55782
|
2018-10-09 14:05:58 -07:00 |
|
pyqa3
|
fix print lines for python3
|
2023-10-09 15:54:59 -07:00 |
|
python_dplot_orbitals
|
added example: how to generate a range of MO cube files using python dplot interface
|
2016-08-17 21:54:39 +00:00 |
|
qmd_dft_h2o_berendsen
|
QA tests for new Gaussian basis set MD module
|
2015-08-31 19:06:04 +00:00 |
|
qmd_dft_h2o_berendsen_props
|
qmd plus properties test case
|
2016-09-14 00:13:00 +00:00 |
|
qmd_dft_h2o_langevin
|
QA tests for new Gaussian basis set MD module
|
2015-08-31 19:06:04 +00:00 |
|
qmd_dft_h2o_rescale
|
QA tests for new Gaussian basis set MD module
|
2015-08-31 19:06:04 +00:00 |
|
qmd_dft_h2o_svr
|
QA tests for new Gaussian basis set MD module
|
2015-08-31 19:06:04 +00:00 |
|
qmd_mp2_n2
|
QA tests for new Gaussian basis set MD module
|
2015-08-31 19:06:04 +00:00 |
|
qmd_plumed_xtb_sn2
|
plumed.dat input file
|
2022-05-04 17:38:12 -07:00 |
|
qmd_props
|
QA refresh after commit f0a18b78d3 and 470fab6ef0
|
2019-03-19 11:18:00 -07:00 |
|
qmd_tddft
|
qmd tddft test case
|
2017-08-08 23:13:33 +00:00 |
|
qmd_tddft_h2o_svr
|
QA tests for new Gaussian basis set MD module
|
2015-08-31 19:06:04 +00:00 |
|
qmmm_esp0
|
Update output to match 6.0 release
|
2010-11-01 22:26:27 +00:00 |
|
qmmm_freq
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
qmmm_grad0
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
qmmm_opt0
|
update for QA output files
|
2024-08-14 18:10:08 -07:00 |
|
qmmm_rename
|
QA test for QM/MM atom renaming
|
2014-02-06 23:40:43 +00:00 |
|
rimp2_he
|
HvD: The nosegment keyword has been removed as this capability never worked
|
2014-06-10 17:11:32 +00:00 |
|
rimp2_ne
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
ritddft_co
|
Add QA tests
|
2022-01-26 16:29:37 -05:00 |
|
ritddft_h2o
|
QA test output was produced with buggy version
|
2023-07-12 16:52:44 -07:00 |
|
ritddft_pyridine
|
input/output update. tighter ground state
|
2022-01-26 18:39:44 -08:00 |
|
rodft-cam
|
rodft-cam test which checks the HF limit with large CAM
|
2013-05-24 07:33:09 +00:00 |
|
rohf_cn
|
small rohf gradient test that shows the movecs bug
|
2011-02-21 21:52:24 +00:00 |
|
rt_tddft_cytosine_cam_cdfit
|
rt updates
|
2022-12-15 12:49:51 -08:00 |
|
rt_tddft_dimer_charge
|
check rt-tddft Etot
|
2022-03-17 17:29:23 -07:00 |
|
rt_tddft_dipcontribs_h2o
|
added RT-TDDFT dipole contrib QA examples
|
2017-09-18 20:20:05 +00:00 |
|
rt_tddft_dplot
|
rt_tddft dplot test
|
2025-09-25 12:59:50 -07:00 |
|
rt_tddft_mocap
|
input/output update after input change to MOCAP on [ci skip]
|
2022-05-06 16:08:19 -07:00 |
|
rt_tddft_restart
|
added RT-TDDFT restart QA example
|
2016-05-22 00:14:23 +00:00 |
|
rt_tddft_tcne_spinkick
|
rt updates
|
2022-12-15 12:49:51 -08:00 |
|
rt_tddft_water_abs_spec
|
renamed files
|
2018-08-07 11:57:28 -07:00 |
|
sad_ch3hf
|
HvD: In the CVS era the $Id: $ tags in the source code files would
|
2010-10-29 18:04:21 +00:00 |
|
sadbig
|
6.1 update
|
2012-01-11 00:33:59 +00:00 |
|
sadsmall
|
output update [ci skip]
|
2022-02-04 17:07:53 -08:00 |
|
scf_dftguess
|
added back_to_atguess and scf_dftguess
|
2023-02-28 22:24:12 -08:00 |
|
scf_feco5
|
HvD: The nosegment keyword for basis sets has been eliminated and so this
|
2014-06-10 17:38:45 +00:00 |
|
si2cl6_gc
|
HvD: The nosegment keyword on basis sets has been eliminated from the code.
|
2014-06-10 18:39:54 +00:00 |
|
sif_sodft
|
updated baseline to reflect xc_exso.F changes
|
2014-04-23 22:35:21 +00:00 |
|
small_intchk
|
HvD: The nosegment keyword on the basis set has been eliminated from the code.
|
2014-06-10 17:44:59 +00:00 |
|
sogga11_ch3
|
new sogga tests
|
2012-02-02 20:59:08 +00:00 |
|
sogga11_h2o
|
new sogga tests
|
2012-02-02 20:59:08 +00:00 |
|
sogga11x_ch3
|
new sogga tests
|
2012-02-02 20:59:08 +00:00 |
|
sogga11x_h2o
|
new sogga tests
|
2012-02-02 20:59:08 +00:00 |
|
sogga_ch3
|
new sogga tests
|
2012-02-02 20:59:08 +00:00 |
|
sogga_h2o
|
new sogga tests
|
2012-02-02 20:59:08 +00:00 |
|
spin_ecps_heh_grad
|
Spin ECPs test/example for He atom with H neighbour. Illustrates functionality of spin ECPs. Will commit Hessian example separately.
|
2015-09-10 10:59:54 +00:00 |
|
spin_ecps_o_hess
|
Added example testing the Hessian calculation for Spin-polarised ECPs.
|
2015-09-10 11:11:11 +00:00 |
|
startag
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
t3esigfpe
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tagcheck
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
talc
|
update
|
2019-10-02 13:02:40 -07:00 |
|
tce_2emet_all
|
QA update
|
2014-09-05 19:57:46 +00:00 |
|
tce_active_ccsdt
|
HvD: Verified base lines upto and including tce_lr_ccsd_tq now.
|
2010-10-27 02:02:57 +00:00 |
|
tce_benzene_2emet_1
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
tce_benzene_2emet_2_disk
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_benzene_2emet_2_ga
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_benzene_2emet_3
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_benzene_2emet_4
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_benzene_2emet_5
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_benzene_2emet_6
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_c20_triplet
|
Finally ran big CCSD(T)
|
2010-12-07 17:50:10 +00:00 |
|
tce_cc2_c2
|
output refresh. addresses https://github.com/nwchemgit/nwchem/issues/89
|
2019-01-21 10:03:19 -08:00 |
|
tce_ccsd2_t_cl2o
|
ccsd2 tests
|
2013-03-27 00:35:16 +00:00 |
|
tce_ccsd_densmat
|
Update output to match 6.0 release
|
2010-11-01 20:06:40 +00:00 |
|
tce_ccsd_dplot
|
HvD: Updated test cases so they can actually be used.
|
2013-05-03 20:37:31 +00:00 |
|
tce_ccsd_gradient
|
Change CCSD gradient code results to numerical gradient results, because code is untested -Karol says to
|
2010-11-02 18:11:29 +00:00 |
|
tce_ccsd_t_h2o
|
Update tce_ccsd_t_h2o.nw
|
2019-09-16 14:20:28 +02:00 |
|
tce_ccsd_t_xmem
|
QA update
|
2014-09-05 19:58:11 +00:00 |
|
tce_cr_eom_t_ch_rohf
|
reduce eomccsd thresh to avoid occasional divergence
|
2024-08-14 18:10:09 -07:00 |
|
tce_cr_eom_t_ozone
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
tce_cr_eomccsd_t_xmem
|
QA update
|
2014-09-05 19:58:32 +00:00 |
|
tce_cuda
|
update mrcc tests
|
2013-06-17 17:34:27 +00:00 |
|
tce_dplot
|
Update to newer nwchem version of output
|
2010-11-02 17:16:22 +00:00 |
|
tce_eaccsd_ozone
|
removed memory line [ci skip]
|
2022-03-18 17:21:29 -07:00 |
|
tce_eomccsd_densmat
|
Accidently committed changed /permdir undoing
|
2010-11-02 17:44:10 +00:00 |
|
tce_eomccsd_dplot
|
HvD: Updated test cases so they can actually be used.
|
2013-05-03 20:37:31 +00:00 |
|
tce_eomccsd_gradient
|
renamed
|
2023-06-22 22:48:16 -07:00 |
|
tce_eomsd_eomsol1
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
tce_eomsd_eomsol2
|
update [ci skip]
|
2019-09-27 14:23:36 -07:00 |
|
tce_gradients
|
Change CCSD gradient code results to numerical gradient results, because code is untested -Karol says to
|
2010-11-02 18:11:29 +00:00 |
|
tce_h2o
|
test all MP4* impls
|
2015-10-30 21:56:02 +00:00 |
|
tce_h2o_dipole
|
HvD: Verified base lines upto and including tce_lr_ccsd_tq now.
|
2010-10-27 02:02:57 +00:00 |
|
tce_h2o_eomcc
|
output updates [ci skip]
|
2017-12-03 20:01:17 -08:00 |
|
tce_hyperpolar_ccsd_big
|
refresh with new 4index
|
2014-09-05 03:17:26 +00:00 |
|
tce_hyperpolar_ccsd_small
|
hyperpolarizability test update
|
2014-08-27 17:24:50 +00:00 |
|
tce_ipccsd_f2
|
output updates [ci skip]
|
2017-12-03 20:01:17 -08:00 |
|
tce_lr_ccsd_c2
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_lr_ccsd_t
|
HvD: Verified base lines upto and including tce_lr_ccsd_tq now.
|
2010-10-27 02:02:57 +00:00 |
|
tce_lr_ccsd_tq
|
HvD: Verified base lines upto and including tce_lr_ccsd_tq now.
|
2010-10-27 02:02:57 +00:00 |
|
tce_mrcc_bwcc
|
update mrcc tests
|
2013-06-17 17:34:27 +00:00 |
|
tce_mrcc_bwcc_subgroups
|
output refresh
|
2018-05-01 15:06:02 -07:00 |
|
tce_mrcc_mkcc
|
HvD: Updated the test cases to the ones that Kiran used
|
2013-04-09 18:03:47 +00:00 |
|
tce_mrcc_mkcc_usspt
|
Adding a test for Mk-MRCCSD USS(pt)
|
2017-08-16 21:12:43 +00:00 |
|
tce_n2
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_ozone_2eorb
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
tce_polar_ccsd_big
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_polar_ccsd_small
|
HvD: Carrying over the last changes to the QA tests from the
|
2010-10-28 01:00:11 +00:00 |
|
tce_polar_ccsdt_small
|
Ran tce_polar_ccsdt_small and it matched 5.1
|
2010-11-03 15:36:52 +00:00 |
|
tce_quantum_rotations
|
quantum rotations - example + description of input parameters
|
2019-02-27 12:34:52 -08:00 |
|
tce_rcr1_eom_t_ch_rohf
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_rcr1_eom_t_ozone
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_rcr2_eom_t_ch_rohf
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_rcr2_eom_t_ozone
|
HvD: Migrated a number of fixes and improvements that went into the release
|
2012-05-20 06:00:35 +00:00 |
|
tce_rohf_uccsd
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tce_save
|
add a test for my TCE restart functionality that worked as of 6.0
|
2012-02-18 21:39:45 +00:00 |
|
tce_uhf_uccsd
|
HvD: Verified base lines upto and including tce_lr_ccsd_tq now.
|
2010-10-27 02:02:57 +00:00 |
|
tce_uracil_creomact
|
task scheduling
|
2011-11-02 18:00:45 +00:00 |
|
tce_vdw
|
These tests are ready yet but I need something to work with across machines and putting them on the CVS tree is the easiest way to deal with that.
|
2009-02-04 00:17:49 +00:00 |
|
tddft_ac_co
|
output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32
|
2026-01-26 17:18:36 -08:00 |
|
tddft_acetaldehyde
|
tddft test for HLE16 functional
|
2017-12-01 16:59:53 -08:00 |
|
tddft_cg_nh3_b3lyp
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
tddft_h2o
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
tddft_h2o_mxvc20
|
might want to have compatible input and output files
|
2015-10-20 20:02:19 +00:00 |
|
tddft_h2o_uhf
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
tddft_h2o_uhf_mxvc20
|
might want to have compatible input and output files
|
2015-10-20 20:10:32 +00:00 |
|
tddft_he
|
HvD: The correct output obtained after fixing the PBE implementation.
|
2015-10-10 03:13:32 +00:00 |
|
tddft_n2+
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
tddftgrad_ch2o
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
|
tddftgrad_co
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
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tddftgrad_co_cis
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
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tddftgrad_h2o_cis_lda
|
tddftgrad_h2o_cis_lda
|
2022-12-07 12:08:16 -08:00 |
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tddftgrad_n2
|
increase accuracy to address numerical instability https://github.com/nwchemgit/nwchem/issues/180
|
2020-02-14 18:35:14 -08:00 |
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tddftgrad_n2_uks
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
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tddftgrad_phenoxy_radical
|
sync up tests with release branch
|
2014-09-09 23:26:15 +00:00 |
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tddftgrad_pyridine_opt
|
update [ci skip]
|
2019-11-01 11:31:17 -07:00 |
|
testtab
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
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testtask
|
Disks are too fast, fix formatting of speed as *****
|
2011-10-31 21:26:52 +00:00 |
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tpss
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tpssh
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
tropt-ch3nh2
|
update
|
2019-10-02 23:51:46 -07:00 |
|
trypsin
|
HvD: The first tranche of updates in relation to the NWChem-6.0 release.
|
2010-10-26 21:27:33 +00:00 |
|
u_sodft
|
Niri changed Total DFT energy to Total SO-DFT energy but did not update the QA tests
|
2017-09-13 18:29:32 +00:00 |
|
udft_aoresp
|
updates
|
2023-07-19 16:34:16 -07:00 |
|
uo2_ecp
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
uo2_sodft
|
Ask Niri
|
2017-09-13 22:58:48 +00:00 |
|
uo2_sodft_grad
|
Ask Niri
|
2017-09-13 22:56:28 +00:00 |
|
uoverlap
|
output update
|
2017-10-05 00:04:50 +00:00 |
|
vectors_rotate
|
Update output to match 6.0 release
|
2010-11-01 19:46:37 +00:00 |
|
water
|
HvD: Carried MD fixes from the nwchem-6.0 branch over to the development
|
2010-08-30 18:24:36 +00:00 |
|
wfn1_3he
|
HvD: Updating the test cases for slightly different output layout.
|
2017-05-27 01:59:15 +00:00 |
|
wfn1_be
|
HvD: Adding a test case with a not entirely trivial number
|
2017-05-30 02:18:55 +00:00 |
|
wfn1_h
|
HvD: Updating the test cases for slightly different output layout.
|
2017-05-27 01:59:15 +00:00 |
|
wfn1_h2
|
removed truncated output [ci skip]
|
2022-02-28 19:35:49 -08:00 |
|
wfn1_h2_eq
|
HvD: H2 test case at equilibrium bond distance.
|
2017-05-27 03:02:18 +00:00 |
|
wfn1_he
|
HvD: Updating the test cases for slightly different output layout.
|
2017-05-27 01:59:15 +00:00 |
|
x2c-h2se
|
removed memory line
|
2022-04-13 19:25:23 -07:00 |
|
xe-zora-mp
|
updated output
|
2019-09-25 16:29:15 -07:00 |
|
xe-zora-mp-so
|
updated output
|
2019-09-25 16:29:16 -07:00 |
|
xe_zora_sf
|
HvD: Carrying over the last changes to the QA tests from the
|
2010-10-28 01:00:11 +00:00 |
|
xtb_siosi3
|
update
|
2022-04-08 22:41:27 -07:00 |
|
xtb_siosi7
|
update after source changes
|
2022-04-08 18:59:25 -07:00 |
|
zmatrix
|
add the bug output from 6.1
|
2012-02-18 23:33:57 +00:00 |
