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NWChem/QA/tests
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edoapra a7d67f3b3f
renamed files
2018-08-07 11:57:28 -07:00
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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 HvD: Carrying over the last changes to the QA tests from the 2010-10-28 01:00:11 +00:00
ActnAcntrl_VEMExc_TDB3LYP sync up tests with release branch 2014-09-09 23:26:15 +00:00
Ar_b2plyp_cc-vqz HvD: Migrated a number of fixes and improvements that went into the release 2012-05-20 06:00:35 +00:00
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 add SCS-MP2 tests 2016-12-03 05:50:47 +00:00
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 new test case 2016-09-28 22:54:11 +00:00
au2-sarc-zora-mp updated test case 2016-09-28 22:57:14 +00:00
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
band ...EJB 2015-09-30 16:48:20 +00:00
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 output update 2017-10-04 23:52:30 +00:00
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
bsse_dft_trimer fine grid for hessian step 2017-10-03 22:52:45 +00:00
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_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 HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
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 updated baseline to reflect xc_exso.F changes 2014-04-23 19:15:28 +00:00
carbon_fon output update 2017-10-05 00:15:20 +00:00
cdft_jarv1 at last a cdft test 2015-07-28 22:09:34 +00:00
CF3COOmWat_SMD_M062X updated test case to reflect solvation updates 2016-07-23 01:40:43 +00:00
ch2_props4_bp reflect update from release branch 2013-05-02 16:52:39 +00:00
ch3_m06-hf update 2017-09-12 01:30:21 +00:00
ch3f-lc-wpbe updated baseline 2012-01-10 06:35:45 +00:00
ch3f-lc-wpbeh updated test case 2012-01-10 06:36:37 +00:00
ch3f_bvp86 bvp86 functional test 2013-06-19 05:25:31 +00:00
ch3f_cosmo_efg_1 HvD: Merged changes from the nwchem-6.3 release back into the trunk. 2013-05-21 00:19:06 +00:00
ch3f_cosmo_efg_2 HvD: Merged changes from the nwchem-6.3 release back into the trunk. 2013-05-21 00:19:06 +00:00
ch3f_notrans_bq sync up tests with release branch 2014-09-09 23:26:15 +00:00
ch3f_notrans_cosmo HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
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 HvD: Merged changes from the nwchem-6.3 release back into the trunk. 2013-05-21 00:19:06 +00:00
ch3f_trans_cam_nmr sync up tests with release branch 2014-09-09 23:26:15 +00:00
ch3f_trans_cosmo HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
ch3f_unrot updated baseline 2013-03-12 17:14:24 +00:00
ch3f_zora_shielding new test 2011-11-07 23:32:59 +00:00
ch3oh-transden updated test cases 2014-01-07 01:34:24 +00:00
CH3OH2pWat_SMD_M062X update test case to reflect solvation updates 2016-07-23 01:44:53 +00:00
CH3OH2pWat_SMD_M062X_opt HvD: Adding the gradient contributions from the Minnesota SMD solvation models. 2014-09-06 05:12:05 +00:00
ch3radical_rot new test 2013-03-06 06:40:47 +00:00
ch3radical_rot_mp test case for zora open-shell properties with the model potential approach 2017-03-10 19:22:45 +00:00
ch3radical_unrot new test 2013-03-06 18:35:53 +00:00
ch3radical_unrot_mp test case for unrotated ch3radical with the zora model potential approach 2017-03-10 19:37:38 +00:00
ch3radical_unrot_restart open shell hessian with restart 2017-03-17 22:59:35 +00:00
ch4-dft-scf-prop test case for dft followed by scf property 2013-07-25 18:18:51 +00:00
ch4-scf-dft-prop scf followed by dft props 2013-07-25 18:24:10 +00:00
ch4_zts Update to latest code 2011-10-25 22:49:37 +00:00
ch4cl_zts Update to latest code 2011-10-25 22:49:37 +00:00
ch5n_nbo HvD: Revisiting the noloc issue. It turns out that this problem ran a bit 2011-05-17 06:20:18 +00:00
cho_bp_props updated test 2013-05-02 16:52:08 +00:00
cho_bp_zora_finite HvD: Migrated a number of fixes and improvements that went into the release 2012-05-20 06:00:35 +00:00
cho_cs_analytic_trans new test cases 2013-01-04 18:27:20 +00:00
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 HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
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 HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
cosmo_h2cco2mg HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
cosmo_h2cco2mg_ecp HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
cosmo_h2cco2na HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
cosmo_h2o HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
cosmo_h2o_bq HvD: Optimized COSMO zeta to reproduced the NWChem 6.1.1 results as closely 2013-10-23 21:30:42 +00:00
cosmo_h2o_dft HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
cosmo_h3co HvD: Updated the test case a bit. The convergence on the geometry optimization 2013-10-30 22:35:05 +00:00
cosmo_h3co_ecp HvD: Optimized COSMO zeta to reproduced the NWChem 6.1.1 results as closely 2013-10-23 21:30:42 +00:00
cosmo_h3co_gp HvD: Optimized COSMO zeta to reproduced the NWChem 6.1.1 results as closely 2013-10-23 21:30:42 +00:00
cosmo_na HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
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 HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
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 QA test for cosmo parameter file 2014-02-06 00:26:31 +00:00
cosmo_trichloroethene HvD: Multiple changes to the COSMO stuff: 2014-10-16 20:43:31 +00:00
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 new test case to test zora calculations with basis sets with very large exponents 2016-10-24 22:26:43 +00:00
cs-ano-uncontr-so spin-orbit version of the cs case with the uncontracted ANO-RCC basis set 2016-10-24 22:34:34 +00:00
cu2_m06-l update because of r27971 commit 2017-09-08 00:35:39 +00:00
cui_hiraobs new test case 2011-11-08 20:02:19 +00:00
cytosine_ccsd explicitly use enough memory 2017-05-15 21:04:21 +00:00
detci_bug mcscf test 2011-02-02 15:04:57 +00:00
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 update 2017-09-13 18:34:15 +00:00
dft_c2br6_vdw4 c2br6 vdw4 test from Grimmes paper 2017-12-04 13:02:43 -08:00
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 refresh after coulomb fit rewrite 2015-09-25 17:38:56 +00:00
dft_he2+ update 2017-11-19 10:45:25 -08:00
dft_he_mvs15 test case for xmvs15 2015-10-06 01:58:10 +00:00
dft_hess_rest hessian restart 2017-09-13 21:24:31 +00:00
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 removed extra start 2017-03-04 02:01:42 +00:00
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_mo3co update 2017-09-14 01:59:49 +00:00
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_ozone HvD: The first tranche of updates in relation to the NWChem-6.0 release. 2010-10-26 21:27:33 +00:00
dft_s12gh output update 2018-04-26 17:34:21 -07:00
dft_scan scan QA from D. Mejia-Rodriguez 2018-02-23 22:54:55 -08:00
dft_scanl scanl QA from D. Mejia-Rodriguez 2018-02-23 22:54:49 -08:00
dft_semidirect sync up tests with release branch 2014-09-09 23:26:15 +00:00
dft_si2cb3p86 b3p86 test from literature 2012-05-01 18:41:34 +00:00
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_x HvD: Migrated a number of fixes and improvements that went into the release 2012-05-20 06:00:35 +00:00
dft_xdm1 refresh output 2018-03-22 14:11:40 -07:00
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 dimqm test case 2016-07-26 22:43:57 +00:00
disp_dimer_ch4 QA output refresh 2015-09-03 22:10:52 +00:00
disp_dimer_ch4_cgmin previous output seemd to be truncated 2016-07-25 22:40:40 +00:00
dmo_tddft_cd It appears that much of the functionality of 2016-01-26 19:51:48 +00:00
dmo_tddft_cd_velocity added additional tests for response functionality, and 2016-02-18 18:01:05 +00:00
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
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_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 HvD: The first tranche of updates in relation to the NWChem-6.0 release. 2010-10-26 21:27:33 +00:00
etf_hcons 6.1 update 2012-01-12 00:48:06 +00:00
ethane_qmmm HvD: Revisiting the noloc issue. It turns out that this problem ran a bit 2011-05-17 06:20:18 +00:00
ethanol HvD: The first tranche of updates in relation to the NWChem-6.0 release. 2010-10-26 21:27:33 +00:00
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
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
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
H2COMetnl_VEMExcSSP_TDB3LYP sync up tests with release branch 2014-09-09 23:26:15 +00:00
H2COWat_VEMExc_CISHF updated test case 2016-01-06 21:35:31 +00:00
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 It appears that much of the functionality of 2016-01-26 19:51:48 +00:00
h2o-camb3lyp-pol-cdfit sync up tests with release branch 2014-09-09 23:26:15 +00:00
h2o-cambeckehh HvD: Carrying over the last changes to the QA tests from the 2010-10-28 01:00:11 +00:00
h2o-campbe0 It appears that much of the functionality of 2016-01-26 19:51:48 +00:00
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 minor updates in aoresponse required updating of 3 QA job 2017-08-21 00:35:45 +00:00
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 civecs approach for transition densities 2013-01-15 19:42:07 +00:00
h2o2-prop-notrans It appears that much of the functionality of 2016-01-26 19:51:48 +00:00
h2o2-response no memory line [ci skip] 2017-12-06 09:45:17 -08:00
h2o2-response-uhf added additional tests for response functionality, and 2016-02-18 18:01:05 +00:00
h2o2-response-uhf-damping minor updates in aoresponse required updating of 3 QA job 2017-08-21 00:35:45 +00:00
h2o2_fde Update to include a QA test for FDE 2015-09-25 15:23:34 +00:00
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_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 output update 2018-05-04 11:25:29 -07:00
h2o_opt HvD: Finally fixed the bug that caused the geometry optimizer to fail in 2014-10-07 21:24:59 +00:00
h2o_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 test case 2015-09-23 00:34:21 +00:00
h2o_raman_4 update test case 2015-09-23 00:34:10 +00:00
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 nosegment gone 2014-09-04 17:23:38 +00:00
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 h3_dirdyvtst appears to be right-or at least the 4.0 baseline is wrong. 2010-11-03 18:11:55 +00:00
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 HvD: Fixed an error that caused a strange handling of memory allocations. 2012-02-15 00:09:57 +00:00
He_b2plyp_cc-vqz HvD: Migrated a number of fixes and improvements that went into the release 2012-05-20 06:00:35 +00:00
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 add SCS-MP2 tests 2016-12-03 05:50:47 +00:00
hess_actlist test for numerical hessian with actlist plus hessian compression 2011-11-03 21:12:36 +00:00
hess_biph Update output to match 6.0 release 2010-11-01 19:46:37 +00:00
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
hi_nodisk Update output to match 6.0 release 2010-11-01 19:46:37 +00:00
hi_zora_sf HvD: Carrying over the last changes to the QA tests from the 2010-10-28 01:00:11 +00:00
hi_zora_so Ask Niri 2017-09-14 16:58:03 +00:00
i2_zora_so updated baseline to reflect xc_exso.F changes 2014-04-23 20:04:35 +00:00
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 sync up tests with release branch 2014-09-09 23:26:15 +00:00
lys_qmmm HvD: Revisiting the noloc issue. It turns out that this problem ran a bit 2011-05-17 06:20:18 +00:00
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 6.1 update 2012-01-11 01:04:06 +00:00
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 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_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 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_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 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_tpss 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_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 MP2 scs N2 from Grimme.s paper 2014-04-11 17:24:13 +00:00
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_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 HvD: Carrying over the last changes to the QA tests from the 2010-10-28 01:00:11 +00:00
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 add SCS-MP2 tests 2016-12-03 05:50:47 +00:00
neb-fch3cl NEB/COSMO QA test...EJB 2013-03-15 20:58:42 +00:00
neb-isobutene ...EJB 2013-03-18 19:14:50 +00:00
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 HvD: Committing this data mainly for future record. The timings in these outputs 2015-07-06 22:18:14 +00:00
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 HvD: Committing this data mainly for future record. The timings in these outputs 2015-07-06 22:18:14 +00:00
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 HvD: Committing this data mainly for future record. The timings in these outputs 2015-07-06 22:18:14 +00:00
nwxc_nwdft_u1he HvD: Activated the SVN Id: expansion. 2013-06-22 03:42:03 +00:00
nwxc_pspw_1ar HvD: Activated the SVN Id: expansion. 2013-06-22 03:42:03 +00:00
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 output update 2017-09-12 01:19:12 +00:00
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 Ask Niri 2017-09-14 16:58:03 +00:00
o2minus-td sync up tests with release branch 2014-09-09 23:26:15 +00:00
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 2017-09-14 20:48:13 +00:00
oniom3 HvD: The canonicallization of the displacement vectors was not entirely 2014-06-24 20:55:27 +00:00
oniom4 HvD: Adding an ONIOM test case with MCSCF. 2014-03-11 20:53:34 +00:00
p2ta-ex-opt sync up tests with release branch 2014-09-09 23:26:15 +00:00
p2ta-vem sync up tests with release branch 2014-09-09 23:26:15 +00:00
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 updated test case 2016-07-23 23:13:21 +00:00
PhoWat_SMD_HF updated test case 2016-01-06 21:45:21 +00:00
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 HvD: Updated the input file in line with the changes that fix the 2013-06-21 05:24:29 +00:00
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 updated test case 2010-09-17 18:32:32 +00:00
prop_uhf_h2o HvD: Revisiting the noloc issue. It turns out that this problem ran a bit 2011-05-17 06:20:18 +00:00
propene new test case 2011-05-16 06:22:13 +00:00
pspw ...EJB 2015-09-30 20:43:36 +00:00
pspw-grimme adding pspw-grimme QA...EJB 2015-10-16 17:01:00 +00:00
pspw2 ...EJB 2015-09-30 20:18:19 +00:00
pspw_md ...EJB 2015-09-30 18:25:36 +00:00
pspw_polarizability ...EJB 2015-09-30 16:48:10 +00:00
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_SiC ...EJB 2015-09-30 16:48:00 +00:00
pspw_stress ...EJB 2015-09-30 16:48:54 +00:00
ptatom HvD: Migrated a number of fixes and improvements that went into the release 2012-05-20 06:00:35 +00:00
pyqa Change pyqa.out to serial version for easier output to read 2010-11-08 19:39:44 +00:00
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_props additional qmd properties test case 2017-08-08 22:27:02 +00:00
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 2017-09-14 22:35:51 +00:00
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
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 added TCNE spinkick rt-tddft QA test 2013-03-15 00:25:17 +00:00
rt_tddft_dimer_charge renamed input and output to make script to work 2015-04-24 21:39:56 +00:00
rt_tddft_dipcontribs_h2o added RT-TDDFT dipole contrib QA examples 2017-09-18 20:20:05 +00:00
rt_tddft_mocap added RT-TDDFT molecular orbital complex absorbing potential QA example 2016-05-21 05:32:40 +00:00
rt_tddft_restart added RT-TDDFT restart QA example 2016-05-22 00:14:23 +00:00
rt_tddft_tcne_spinkick added water absorption spectrum rt-tddft QA test 2013-03-15 00:49:46 +00:00
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 HvD: Updating the baselines to get the molecular orientations right. 2013-09-25 05:04:07 +00:00
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 HvD: Added and fixed the test cases in line with the ones that were introduced 2012-02-01 22:31:28 +00:00
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 Update output to match 6.0 release 2010-11-01 19:46:37 +00:00
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 use reasonable tilesize explicitly 2015-09-21 13:43:14 +00:00
tce_ccsd_t_xmem QA update 2014-09-05 19:58:11 +00:00
tce_cr_eom_t_ch_rohf orbitals got new symmetry assignments. probably due to ochanges in symmetry code 2015-09-26 01:27:21 +00:00
tce_cr_eom_t_ozone HvD: Updating the baselines. In the TCE code some labels "IA" are no longer 2011-10-25 18:08:09 +00:00
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 output updates [ci skip] 2017-12-03 20:01:17 -08:00
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 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_eomsd_eomsol1 increase memory settings from default since test may fail otherwise 2015-01-17 16:45:19 +00:00
tce_eomsd_eomsol2 HvD: Updating the baselines. In the TCE code some labels "IA" are no longer 2011-10-25 18:08:09 +00:00
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_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 sync up tests with release branch 2014-09-09 23:26:15 +00:00
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
tddftgrad_co_cis sync up tests with release branch 2014-09-09 23:26:15 +00:00
tddftgrad_n2 sync up tests with release branch 2014-09-09 23:26:15 +00:00
tddftgrad_n2_uks sync up tests with release branch 2014-09-09 23:26:15 +00:00
tddftgrad_phenoxy_radical sync up tests with release branch 2014-09-09 23:26:15 +00:00
tddftgrad_pyridine_opt sync up tests with release branch 2014-09-09 23:26:15 +00:00
testtab HvD: The first tranche of updates in relation to the NWChem-6.0 release. 2010-10-26 21:27:33 +00:00
testtask Disks are too fast, fix formatting of speed as ***** 2011-10-31 21:26:52 +00:00
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 output to match 6.0 release 2010-11-01 19:46:37 +00:00
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 sync up tests with release branch 2014-09-09 23:26:15 +00:00
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 HvD: Updating the test cases for slightly different output layout. 2017-05-27 01:59:15 +00:00
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
xe-zora-mp updated test case 2016-09-28 22:59:48 +00:00
xe-zora-mp-so updated test case 2016-09-28 23:06:04 +00:00
xe_zora_sf HvD: Carrying over the last changes to the QA tests from the 2010-10-28 01:00:11 +00:00
zmatrix add the bug output from 6.1 2012-02-18 23:33:57 +00:00