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Another update of BASIS_MOLOPT_LnPP2 (#3102)

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Juerg Hutter 2023-11-10 07:56:23 +01:00 • committed by GitHub
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4 changed files with 10 additions and 11 deletions
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14
data/BASIS_MOLOPT_LnPP2
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@ -5,15 +5,15 @@
# https://doi.org/10.1021/acs.jctc.2c00922
##Associated DZVP-quality Gaussian basis sets for LnPP2 (LnBS2-DZVP):
Ce DZVP-MOLOPT-GTH-q11
Ce DZVP-MOLOPT-GTH-q11
1
2 0 3 6 3 2 2 1
3.51518386028545 -3.78354525745491E-01 -1.10526761290903E-01 -9.39301435944340E-02 6.03912778490139E-02 5.05352080762925E-02 1.36905782250345E-01 9.79428883759585E-02 4.81491839398484E-02
2.48648540363520 7.13798124074632E-01 2.26477657375483E-01 2.14278741033408E-01 -2.60998393140042E-01 -1.27210089889677E-01 -6.08517759540369E-01 -5.14687900953482E-01 -9.11419169127376E-02
0.64898079579650 -4.03543215452959E-01 -1.67967050643674E-01 -1.72329306614079E01 6.23346123025233E-01 3.26242092911713E-01 5.63814938743007E-01 6.72939332274051E-02 1.28852873065955E-01
0.28525456486706 3.78558226570549E-01 -6.21971048905925E-01 -6.34119887765452E01 6.10302424390318E-01 1.99593213396762E-01 2.94351341124186E-01 -7.95504075565254E-01 7.83475605169496E-01
0.10365270769765 -1.74415935105854E-01 5.09628655611002E-01 -2.87389257166353E01 3.04202238774044E-01 -5.02669755516444E-01 4.53279369903137E-01 -2.81086753253749E-01 5.86953324681836E-01
0.04468730105286 1.03757962847385E-01 5.11575432706954E-01 -6.56402119247859E-01 2.73247675114812E-01 -7.63096028454168E-01 3.11570017687347E02 -9.55959449129281E-02 1.20097938863570E-01
3.51518386028545 -3.78354525745491E-01 -1.10526761290903E-01 -9.39301435944340E-02 6.03912778490139E-02 5.05352080762925E-02 1.36905782250345E-01 9.79428883759585E-02 4.81491839398484E-02
2.48648540363520 7.13798124074632E-01 2.26477657375483E-01 2.14278741033408E-01 -2.60998393140042E-01 -1.27210089889677E-01 -6.08517759540369E-01 -5.14687900953482E-01 -9.11419169127376E-02
0.64898079579650 -4.03543215452959E-01 -1.67967050643674E-01 -1.72329306614079E-01 6.23346123025233E-01 3.26242092911713E-01 5.63814938743007E-01 6.72939332274051E-02 1.28852873065955E-01
0.28525456486706 3.78558226570549E-01 -6.21971048905925E-01 -6.34119887765452E-01 6.10302424390318E-01 1.99593213396762E-01 2.94351341124186E-01 -7.95504075565254E-01 7.83475605169496E-01
0.10365270769765 -1.74415935105854E-01 5.09628655611002E-01 -2.87389257166353E-01 3.04202238774044E-01 -5.02669755516444E-01 4.53279369903137E-01 -2.81086753253749E-01 5.86953324681836E-01
0.04468730105286 1.03757962847385E-01 5.11575432706954E-01 -6.56402119247859E-01 2.73247675114812E-01 -7.63096028454168E-01 3.11570017687347E-02 -9.55959449129281E-02 1.20097938863570E-01
Pr DZVP-MOLOPT-GTH-q11
1

2
src/input_cp2k_properties_dft.F
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@ -1825,7 +1825,7 @@ CONTAINS
CALL cp_print_key_section_create(print_key, __LOCATION__, name="FORCES", &
description="Controls the calculation and printing of excited state forces. "// &
"Prints difference in forces between excited state and ground state!", &
"This needs a RUN_TYPE that includes force evaluation, e.g. ENERGY_FORCE", &
print_level=debug_print_level, filename="TDFORCE")
CALL keyword_create(keyword, __LOCATION__, name="LIST", &
description="Specifies a list of states for the force calculations.", &

3
tests/QS/regtest-LnPP2/TEST_FILES
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@ -3,7 +3,7 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
cecl3.inp 1 1e-12 -77.54312538365372
cecl3.inp 1 1e-12 -77.31559707496631
prcl3.inp 1 1e-12 -78.91224828674710
ndcl3.inp 1 1e-12 -79.61092934924595
pmcl3.inp 1 1e-12 -79.80305283944482
@ -17,4 +17,3 @@ ercl3.inp 1 1e-12
tmcl3.inp 1 1e-12 -85.00748037087227
ybcl3.inp 1 1e-12 -85.87918090026510
lucl3.inp 1 1e-12 -86.48488077721177

2
tests/QS/regtest-gpw-3/TEST_FILES
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@ -66,5 +66,5 @@ O2-UKS-GPW-relax_multip.inp 1 5.0E-14
H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069242800
O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.86509209577858
# Test reading LnPP2
CeO2.inp 1 1e-12 -64.52374174777789
CeO2.inp 1 1e-12 -64.41562845141048
#EOF