EOM-CC
IMPORTANT NOTE: any EOM-CC calculation must be preceded by a CCSD calculation for the ground state reference.
Example:
$COMPASS Title CH2O+ Molecule test run Basis 6-31g Geometry H 0.0 0.0 0.0 F 1.0 0.0 0.0 END geometry Group C(1) $END $XUANYUAN scalar heff 3 soint hsoc 2 $END $SCF RHF charge 0 spin 1 THRESHCONV 1.d-12 1.d-10 $END $TRAINT orbi hforb $END $CCSDSO itriple 0 ifdebug 0 maxTcyc 100 threshT 12 #lscalar $END $EOMIPSO MEMMEGA 20 #gtensor nroots 1 0 0 0 0 0 0 0 ifdebug 0 $END $EOMEASO MEMMEGA 20 #gtensor nroots 1 0 0 0 0 0 0 0 ifdebug 0 $END $EOMEESO MEMMEGA 20 #gtensor nroots 1 0 0 0 0 0 0 0 ifdebug 0 $END
By grep 'EXCITED STATE' output, the results can be found for EOM-CC with lscalar and two roots per symmetry:
EXCITED STATE 1 ENERGY: 0.539325268016 0.000000000000 14.675793494725eV # IP EXCITED STATE 2 ENERGY: 0.539325268016 0.000000000000 14.675793494725eV EXCITED STATE 1 ENERGY: 0.178306604148 -0.000000000000 4.851971632724eV # EA EXCITED STATE 2 ENERGY: 0.643501215930 -0.000000000000 17.510566477501eV EXCITED STATE 1 ENERGY: 0.328511402465 0.000000000000 8.939253895834eV # EE EXCITED STATE 2 ENERGY: 0.352407508023 0.000000000000 9.589500289418eV
With SOC, the states are splitted:
EXCITED STATE 1 ENERGY: 0.538725936808 0.000000000000 14.659484855835eV # IP EXCITED STATE 2 ENERGY: 0.539922743674 -0.000000000000 14.692051641504eV # splitting of "p" states into 1/2, 3/2 EXCITED STATE 3 ENERGY: 0.676196366436 0.000000000000 18.400247168483eV EXCITED STATE 4 ENERGY: 1.272081294273 -0.000000000000 34.615107969850eV EXCITED STATE 5 ENERGY: 1.272502731849 0.000000000000 34.626575874683eV EXCITED STATE 6 ENERGY: 1.272929499741 0.000000000000 34.638188824822eV EXCITED STATE 7 ENERGY: 1.273362865616 0.000000000000 34.649981315310eV EXCITED STATE 8 ENERGY: 1.307786044111 -0.000000000000 35.586684060353eV EXCITED STATE 9 ENERGY: 1.307791058681 0.000000000000 35.586820513799eV EXCITED STATE 10 ENERGY: 1.357813260281 0.000000000000 36.947994455331eV EXCITED STATE 1 ENERGY: 0.178307023030 0.000000000000 4.851983031083eV # EA - s state EXCITED STATE 2 ENERGY: 0.642932168767 -0.000000000000 17.495081909751eV # splitting of "p" states EXCITED STATE 3 ENERGY: 0.644065316269 -0.000000000000 17.525916435281eV # EXCITED STATE 4 ENERGY: 0.716622365494 -0.000000000000 19.500295041565eV EXCITED STATE 5 ENERGY: 0.983423266391 -0.000000000000 26.760320035720eV EXCITED STATE 6 ENERGY: 1.325103297657 0.000000000000 36.057910705974eV EXCITED STATE 7 ENERGY: 1.325105644396 -0.000000000000 36.057974563993eV EXCITED STATE 8 ENERGY: 1.385033603210 -0.000000000000 37.688697988748eV EXCITED STATE 9 ENERGY: 1.385401622780 -0.000000000000 37.698712315043eV EXCITED STATE 10 ENERGY: 1.385773037991 -0.000000000000 37.708819041464eV EXCITED STATE 1 ENERGY: 0.327939853325 0.000000000000 8.923701245814eV # EE EXCITED STATE 2 ENERGY: 0.327939853325 0.000000000000 8.923701245814eV EXCITED STATE 3 ENERGY: 0.328496084993 0.000000000000 8.938837086037eV EXCITED STATE 4 ENERGY: 0.328496085026 0.000000000000 8.938837086955eV EXCITED STATE 5 ENERGY: 0.329079842545 0.000000000000 8.954721944011eV EXCITED STATE 6 ENERGY: 0.329084064755 0.000000000000 8.954836836241eV EXCITED STATE 7 ENERGY: 0.352418719956 0.000000000000 9.589805381781eV EXCITED STATE 8 ENERGY: 0.352418719974 0.000000000000 9.589805382273eV EXCITED STATE 9 ENERGY: 0.426887291655 0.000000000000 11.616199183278eV EXCITED STATE 10 ENERGY: 0.426887291976 0.000000000000 11.616199192002eV
Example for NH-
To be added later.