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Size: 1563
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Size: 1520
Comment:
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CC without spin-orbit couplings can be run by omitting SOC integrals in xuanyuan and adding 'lscalar' in CCSDSO. |
CC without spin-orbit couplings can be run by omitting SOC integrals in xuanyuan and adding '''lscalar''' in CCSDSO. |
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| $COMPASS Title CH2O+ Molecule test run Basis 6-31g Geometry H 0. 0.0 0.0 F 1. 0.0 0.0 END geometry $END |
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| $COMPASS Title CH2O+ Molecule test run Basis 6-31g Geometry H 0. 0.0 0.0 F 1. 0.0 0.0 END geometry $END |
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| [ccsdso_calculation] | [ccsdso_calculation] |
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CC without spin-orbit couplings
CC without spin-orbit couplings can be run by omitting SOC integrals in xuanyuan and adding lscalar in CCSDSO.
$COMPASS Title CH2O+ Molecule test run Basis 6-31g Geometry H 0. 0.0 0.0 F 1. 0.0 0.0 END geometry $END $XUANYUAN scalar heff 0 # non-relativistic $END $SCF RHF charge 0 spin 1 THRESHCONV 1.d-14 1.d-10 $END $TRAINT orbi hforb $END $CCSDSO itriple 1 ifdebug 0 maxTcyc 100 threshT 12 lscalar $END
Results:
T1 Diagnostic = 8.9274007366236547E-003
E(SCF) = -99.977636678624
E(CCSD) = -100.113388640000
SO-CCSD calculation finish at: Mon Dec 7 13:26:53 2015
Total cpu time for CCSD calculation : 0.0727 seconds
0.07 seconds walltime passed
SCF ENERGY: -99.977636678624
CCSD ENERGY: -0.135751961376 -100.113388640000
CCSD(T) calculation starts!
E4T (T(CCSD)) = -0.000922841190
E5ST = 0.000159516908
E(T(CCSD)) = -0.000763324282
E(CCSD + T(CCSD)) = -100.114151964282
CCSD(T) calculation finish at: Mon Dec 7 13:26:53 2015
Total cpu time for triple calculation : 0.0197 seconds
0.02 seconds walltime passed
[ccsdso_calculation]
Escf = -99.9776366786
Eccsd = -100.1133886400 Ecorr= -0.1357519614
Eccsd(t)= -100.1141519643 Ecorr= -0.1365152857