Dear all,
I calculate excited state with ricc2 for triplet ground state molecule, but I don't get multilicity information from the excited state.
+================================================================================+
| sym | multi | state | CC2 excitation energies | %t1 | %t2 |
| | | +----------------------------------------+--------+--------+
| | | | Hartree | eV | cm-1 | % | % |
+================================================================================+
| a | - | 1 | 0.1797394 | 4.89096 | 39448.249 | 95.27 | 4.73 |
| a | - | 2 | 0.2074392 | 5.64471 | 45527.644 | 94.43 | 5.57 |
| a | - | 3 | 0.2284917 | 6.21757 | 50148.121 | 96.84 | 3.16 |
+================================================================================+
The input is:
$ricc2
cc2
$excitations
irrep=a nexc=5 npre=0 nstart=0
or:
$excitations
irrep=a multiplicity=1 nexc=5 npre=0 nstart=0
or:
$excitations
irrep=a multiplicity=3 nexc=5 npre=0 nstart=0
Their outputs are same, without multiplicity information.
How can I get multiplicity?
Thanks,
David