= TD-DFT with SOC: Kramers pairs = <> == Quartet state with SOC == {{{ $COMPASS Title CS molecule Basis cc-pvdz Geometry C 0. 0. 0. S 0. 0. 1.1151 END geometry $END $XUANYUAN scalar heff 0 soint hsoc 0 $END $SCF UKS DFT SVWN5 charge 1 spin 2 $END $TRAINT utddft orbi hforb $END $tddft imethod 2 isf 1 itda 1 idiag 1 istore 1 nexit 2 2 2 2 $END $TDDFT isoc 2 nfiles 1 ifgs 0 imatsoc -1 $END }}} The quartets are split into Kramers pairs by SOC interaction with higher quartet states. {{{ *** List of SOC-SI results *** No. ExEnergies Dominant Excitations Esf dE Eex(eV) (cm^-1) --------> Quartet: Sigma^+ 1 8.3501 eV 99.9% Spin: |S+,1> 1-th A1 8.3516 -0.0015 0.0000 0.00 2 8.3501 eV 99.9% Spin: |S+,4> 1-th A1 8.3516 -0.0015 0.0000 0.00 3 8.3512 eV 100.0% Spin: |S+,3> 1-th A1 8.3516 -0.0004 0.0011 8.50 4 8.3512 eV 100.0% Spin: |S+,2> 1-th A1 8.3516 -0.0004 0.0011 8.50 --------> Quartet: Delta 5 8.8949 eV 50.0% Spin: |S+,4> 2-th A1 8.9015 -0.0066 0.5448 4393.72 6 8.8949 eV 50.0% Spin: |S+,1> 2-th A1 8.9015 -0.0066 0.5448 4393.72 7 8.8988 eV 49.9% Spin: |S+,3> 2-th A1 8.9015 -0.0027 0.5486 4425.14 8 8.8988 eV 49.9% Spin: |S+,2> 2-th A1 8.9015 -0.0027 0.5486 4425.14 9 8.9030 eV 49.9% Spin: |S+,2> 1-th A2 8.9015 0.0015 0.5529 4459.10 10 8.9030 eV 49.9% Spin: |S+,3> 1-th A2 8.9015 0.0015 0.5529 4459.10 11 8.9075 eV 49.9% Spin: |S+,1> 1-th A2 8.9015 0.0061 0.5574 4495.86 12 8.9075 eV 49.9% Spin: |S+,4> 1-th A2 8.9015 0.0061 0.5574 4495.86 --------> Quartet: Pi 13 9.3335 eV 48.2% Spin: |S+,1> 1-th B1 9.3505 -0.0170 0.9834 7931.49 14 9.3335 eV 48.2% Spin: |S+,4> 1-th B1 9.3505 -0.0170 0.9834 7931.49 15 9.3446 eV 48.7% Spin: |S+,2> 1-th B1 9.3505 -0.0059 0.9945 8021.16 16 9.3446 eV 48.7% Spin: |S+,3> 1-th B1 9.3505 -0.0059 0.9945 8021.16 17 9.3555 eV 40.3% Spin: |S+,2> 1-th B2 9.3505 0.0050 1.0054 8108.95 18 9.3555 eV 40.3% Spin: |S+,3> 1-th B2 9.3505 0.0050 1.0054 8108.95 19 9.3671 eV 49.7% Spin: |S+,1> 1-th B2 9.3505 0.0166 1.0170 8202.80 20 9.3671 eV 49.7% Spin: |S+,4> 1-th B2 9.3505 0.0166 1.0170 8202.80 --------> Quartet: Sigma- 21 9.4651 eV 98.1% Spin: |S+,3> 2-th A2 9.4627 0.0025 1.1150 8993.28 22 9.4651 eV 98.1% Spin: |S+,2> 2-th A2 9.4627 0.0025 1.1150 8993.28 23 9.4653 eV 98.8% Spin: |S+,4> 2-th A2 9.4627 0.0026 1.1151 8994.24 24 9.4653 eV 98.8% Spin: |S+,1> 2-th A2 9.4627 0.0026 1.1151 8994.24 --------> Quartet: Pi 25 15.9875 eV 50.0% Spin: |S+,4> 2-th B2 16.0102 -0.0227 7.6374 61599.53 26 15.9875 eV 50.0% Spin: |S+,1> 2-th B2 16.0102 -0.0227 7.6374 61599.53 27 16.0026 eV 44.1% Spin: |S+,2> 2-th B2 16.0102 -0.0076 7.6525 61721.52 28 16.0026 eV 44.1% Spin: |S+,3> 2-th B2 16.0102 -0.0076 7.6525 61721.52 29 16.0177 eV 50.0% Spin: |S+,3> 2-th B1 16.0102 0.0076 7.6676 61843.52 30 16.0177 eV 50.0% Spin: |S+,2> 2-th B1 16.0102 0.0076 7.6676 61843.52 31 16.0329 eV 50.0% Spin: |S+,4> 2-th B1 16.0102 0.0227 7.6827 61965.52 32 16.0329 eV 50.0% Spin: |S+,1> 2-th B1 16.0102 0.0227 7.6827 61965.52 }}} Similarly, in the case O2 ground state, the ZFS can be computed as follows (K*Psi = Psi): {{{ No. ExEnergies Dominant Excitations Esf dE Eex(eV) (cm^-1) ---> 1 -0.0001 eV 100.0% Spin: |Gs,2> 0-th B1g 0.0000 -0.0001 0.0000 0.00 ---> 2 -0.0001 eV 100.0% Spin: |Gs,1> 0-th B1g 0.0000 -0.0001 0.0000 0.11 3 -0.0001 eV 100.0% Spin: |Gs,3> 0-th B1g 0.0000 -0.0001 0.0000 0.11 ---> }}} '''The spin-spin interaction will be implemented in future!'''