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** Re: Spin-orbit couplings only between states of consecutive CI calculations? **
Alex Granovsky

gran@classic.chem.msu.su

Dear Bernhard,could you please send me your input file (privately, if you like).

Best regards,

Alex

On Wed Jul 25 '18 1:15am, Bernhard Dick wrote

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>Dear Alex,

>I want to calculate the SOC between the singlet and triplet states of biphenylene. The molecule has D2 symmetry. I made orbitals by MCSCF with 12 electrons in 12 orbitals (i.e. full pi-space), then use these orbitals for the CI calculations.

>When I switch off symmetry and do one calculation each for singlets and triplets, the CI "overlooks" the singlet state #4. Therefore, and for an easier symmetry assignment, I used one CI for each irreducible representation, i.e.

> $CIDRT1 GROUP=D2 ISTSYM=1 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END

> $CIDRT2 GROUP=D2 ISTSYM=2 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END

> $CIDRT3 GROUP=D2 ISTSYM=3 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END

> $CIDRT4 GROUP=D2 ISTSYM=4 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END

> $CIDRT5 GROUP=D2 ISTSYM=1 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END

> $CIDRT6 GROUP=D2 ISTSYM=2 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END

> $CIDRT7 GROUP=D2 ISTSYM=3 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END

> $CIDRT8 GROUP=D2 ISTSYM=4 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END

> $GUGDIA ITERMX=2000 cvgtol=1d-7 $END

> $transt numvec=1 numci=8 nfzc=35 nocc=47 iroots(1)=2,2,2,2,2,2,2,2

> CASTRF=.T. $end

>However, Firefly now calculated coupling coefficient only within one CI, and with the following CI. E.g., within the CI#1 (singlet A-states) and between CI#1 (singlet-A) and CI#2 (singlet B1), but not between CI#1 and CI#6 (triplet B1 states) etc.

>So what am I doing wrong?

>with best regards,

>Bernhard

>

Thu Jul 26 '18 3:02pm

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