diff --git a/data/BASIS_LRIGPW_AUXMOLOPT b/data/BASIS_LRIGPW_AUXMOLOPT new file mode 100644 index 0000000000..a50753c1d1 --- /dev/null +++ b/data/BASIS_LRIGPW_AUXMOLOPT @@ -0,0 +1,470 @@ +# ============================================================================================ +# Auxiliary basis sets for LRIGPW +# +# LRIGPW: local resolution-of-identity (LRI) within the Gaussian and plane waves scheme (GPW) +# The LRIGPW auxiliary basis sets are tailored for the respective MOLOPT basis sets given in +# the BASIS_MOLOPT file. For example, the LRI-DZVP-MOLOPT-GTH-MEDIUM auxiliary basis sets has +# been designed for usage with the orbital basis set DZVP-MOLOPT-GTH, but is usually also +# sufficient for the TZV2P-MOLOPT-GTH basis set. +# ============================================================================================= + H LRI-DZVP-MOLOPT-GTH-MEDIUM + 10 + 2 0 0 1 1 + 22.956000679816 1.0 + 2 0 1 1 1 1 + 11.437045132575 1.0 1.0 + 2 0 2 1 1 1 1 + 5.698118029748 1.0 1.0 1.0 + 2 0 2 1 1 1 1 + 2.838893149810 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 1.414381779030 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.704667527549 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.351076584656 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.174911945670 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.087143916955 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.043416487268 1.0 1.0 1.0 1.0 + H LRI-DZVP-MOLOPT-GTH-MEDIUM-PLUS + 10 + 2 0 0 1 1 + 22.956000679816 1.0 + 2 0 1 1 1 1 + 11.437045132575 1.0 1.0 + 2 0 2 1 1 1 1 + 5.698118029748 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.838893149810 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.414381779030 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.704667527549 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.351076584656 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.174911945670 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.087143916955 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.043416487268 1.0 1.0 1.0 1.0 1.0 + B LRI-DZVP-MOLOPT-SR-GTH-MEDIUM + 10 + 2 0 0 1 1 + 6.106888146994 1.0 + 2 0 1 1 1 1 + 4.184422872733 1.0 1.0 + 2 0 2 1 1 1 1 + 2.867154982438 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 1.964566666264 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.346115647683 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.922354719774 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.631994903672 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.433041160526 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.296718605830 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.203310768286 1.0 1.0 1.0 1.0 1.0 + C LRI-DZVP-MOLOPT-GTH-MEDIUM + 15 + 2 0 0 1 1 + 12.265249535796 1.0 + 2 0 0 1 1 + 8.393323897961 1.0 + 2 0 1 1 1 1 + 5.743697741369 1.0 1.0 + 2 0 2 1 1 1 1 + 3.930512410253 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.689718105443 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 1.840620950051 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.259568976731 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.861944990411 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.589843970612 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.403640503209 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.276218227104 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.189020944078 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.129350324469 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.088516680105 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.060573506012 1.0 1.0 1.0 1.0 1.0 + N LRI-DZVP-MOLOPT-GTH-MEDIUM + 15 + 2 0 0 1 1 + 18.085460794596 1.0 + 2 0 0 1 1 + 12.261342381151 1.0 + 2 0 1 1 1 1 + 8.312783328846 1.0 1.0 + 2 0 2 1 1 1 1 + 5.635791296275 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 3.820879515162 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.590429542527 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.756225284825 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.190662475247 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.807229654538 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.547274923593 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.371034240764 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.251548905102 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.170541811795 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.115621690178 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.078387669856 1.0 1.0 1.0 1.0 1.0 +O LRI-DZVP-MOLOPT-GTH-MEDIUM + 15 + 2 0 0 1 1 + 24.031909411024 1.0 + 2 0 0 1 1 + 16.167926705922 1.0 + 2 0 1 1 1 1 + 10.877281929506 1.0 1.0 + 2 0 2 1 1 1 1 + 7.317899463920 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 4.923256831173 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 3.312215198528 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.228356126354 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.499169204968 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.008594756710 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.678551413605 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.456508441910 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.307124785767 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.206624073890 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.139010297734 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.093521836600 1.0 1.0 1.0 1.0 1.0 + F LRI-DZVP-MOLOPT-GTH-MEDIUM + 15 + 2 0 0 1 1 + 30.051345530254 1.0 + 2 0 0 1 1 + 19.938448805906 1.0 + 2 0 1 1 1 1 + 13.228750119875 1.0 1.0 + 2 0 1 1 1 1 + 8.777003238198 1.0 1.0 + 2 0 2 1 1 1 1 + 5.823360872741 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 3.863679998041 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.563472100302 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.700810939922 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.128453027836 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.748705341754 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.496750573522 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.329583774194 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.218672045896 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.145084398567 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.096260510214 1.0 1.0 1.0 1.0 1.0 + Cl LRI-DZVP-MOLOPT-GTH-MEDIUM + 15 + 2 0 0 1 1 + 9.154068388220 1.0 + 2 0 0 1 1 + 6.912319085635 1.0 + 2 0 1 1 1 1 + 5.219554094999 1.0 1.0 + 2 0 1 1 1 1 + 3.941332078728 1.0 1.0 + 2 0 2 1 1 1 1 + 2.976135177849 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.247306347170 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 1.696961164809 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.281390584998 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.967589515524 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.730635515442 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.551709426219 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.416600732575 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.314578947059 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.237541382419 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.179369626890 1.0 1.0 1.0 1.0 1.0 + Br LRI-DZVP-MOLOPT-SR-GTH-MEDIUM + 12 + 2 0 0 1 1 + 3.474785476240 1.0 + 2 0 1 1 1 1 + 2.716635367517 1.0 1.0 + 2 0 2 1 1 1 1 + 2.123903121648 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 1.660496849921 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.298199414321 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.014950265894 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.793502162206 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.620370970464 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.485014609065 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.379191132736 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.296456874614 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.231774086782 1.0 1.0 1.0 1.0 1.0 + H LRI-DZVP-MOLOPT-GTH-LARGE + 10 + 2 0 2 1 1 1 1 + 22.956000679816 1.0 1.0 1.0 + 2 0 2 1 1 1 1 + 11.437045132575 1.0 1.0 1.0 + 2 0 2 1 1 1 1 + 5.698118029748 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.838893149810 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 1.414381779030 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.704667527549 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.351076584656 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.174911945670 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.087143916955 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 0.043416487268 1.0 1.0 1.0 1.0 + C LRI-DZVP-MOLOPT-GTH-LARGE + 15 + 2 0 4 1 1 1 1 1 1 + 12.265249535796 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 8.393323897961 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 5.743697741369 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 3.930512410253 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.689718105443 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.840620950051 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.259568976731 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.861944990411 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.589843970612 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.403640503209 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.276218227104 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.189020944078 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.129350324469 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.088516680105 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.060573506012 1.0 1.0 1.0 1.0 1.0 + N LRI-DZVP-MOLOPT-GTH-LARGE + 15 + 2 0 4 1 1 1 1 1 1 + 18.085460794596 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 12.261342381151 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 8.312783328846 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 5.635791296275 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 3.820879515162 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.590429542527 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.756225284825 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.190662475247 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.807229654538 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.547274923593 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.371034240764 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.251548905102 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.170541811795 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.115621690178 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.078387669856 1.0 1.0 1.0 1.0 1.0 + O LRI-DZVP-MOLOPT-GTH-LARGE + 15 + 2 0 4 1 1 1 1 1 1 + 24.031909411024 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 16.167926705922 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 10.877281929506 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 7.317899463920 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 4.923256831173 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 3.312215198528 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.228356126354 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.499169204968 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.008594756710 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.678551413605 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.456508441910 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.307124785767 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.206624073890 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.139010297734 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.093521836600 1.0 1.0 1.0 1.0 1.0 + F LRI-DZVP-MOLOPT-GTH-LARGE + 15 + 2 0 4 1 1 1 1 1 1 + 30.051345530254 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 19.938448805906 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 13.228750119875 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 8.777003238198 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 5.823360872741 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 3.863679998041 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.563472100302 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.700810939922 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.128453027836 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.748705341754 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.496750573522 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.329583774194 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.218672045896 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.145084398567 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.096260510214 1.0 1.0 1.0 1.0 1.0 + Cl LRI-DZVP-MOLOPT-GTH-LARGE + 15 + 2 0 4 1 1 1 1 1 1 + 9.154068388220 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 6.912319085635 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 5.219554094999 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 3.941332078728 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.976135177849 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.247306347170 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.696961164809 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.281390584998 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.967589515524 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.730635515442 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.551709426219 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.416600732575 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.314578947059 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.237541382419 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.179369626890 1.0 1.0 1.0 1.0 1.0 +Br LRI-DZVP-MOLOPT-SR-GTH-LARGE + 12 + 2 0 4 1 1 1 1 1 1 + 3.474785476240 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.716635367517 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 2.123903121648 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.660496849921 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.298199414321 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 1.014950265894 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.793502162206 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.620370970464 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.485014609065 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.379191132736 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.296456874614 1.0 1.0 1.0 1.0 1.0 + 2 0 4 1 1 1 1 1 1 + 0.231774086782 1.0 1.0 1.0 1.0 1.0 + diff --git a/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp b/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp new file mode 100644 index 0000000000..3526a522fe --- /dev/null +++ b/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp @@ -0,0 +1,64 @@ +&GLOBAL + PROJECT H2O_lrigpw_molopt + RUN_TYPE ENERGY_FORCE + PRINT_LEVEL MEDIUM +&END GLOBAL +&FORCE_EVAL + METHOD Quickstep + &DFT + CHARGE 0 + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 40 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &QS + METHOD LRIGPW + &LRIGPW + SHG_LRI_INTEGRALS + &END + &END QS + &SCF + SCF_GUESS ATOMIC + MAX_SCF 3 + EPS_SCF 1.0E-6 + &DIAGONALIZATION + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + PERIODIC NONE + &END CELL + &COORD +O -1.4052885749141482 1.4052885749141482 1.3390082449865897 +H -0.4620645455670112 1.5526157777219627 1.5268989388501466 +H -1.5526157777219627 0.4620645455670112 1.5268989388501466 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + POTENTIAL GTH-PBE-q6 + LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index 7f978ac9ee..b4bc6ca91d 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -7,11 +7,12 @@ # LRIGPW H2He_tz2p_lri.inp 1 1e-11 -3.8550573128716898 H2_tz2p_lri_diag.inp 1 8e-12 -1.05776908391943 -H2_tz2p_lri_ot.inp 1 2e-11 -1.10263848158573 +H2_tz2p_lri_ot.inp 1 2e-11 -1.10263848158573 O2_opt_lribas.inp 46 1.0E-14 0.0001055025 O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670 O2_debug_ints.inp 0 H2O_lri_stress.inp 1 6e-13 -17.149977604935881 H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622618297 H2O_lri_shg.inp 1 2e-13 -10.250906137325609 +H2O_lri_molopt.inp 1 1e-08 -17.16069016913325 #EOF