Posted by Jellby on December 22, 2007 at 20:35:39:
In molcas 6.4, according to the manual, adding EJOB to the RASSI input makes it read the energies from the JOBMIX file. On the other hand, adding NOMUltistate to CASPT2 makes it generate a JOBMIX file where the states are not mixed and the energies are single-state. I assumed that meant RASSI would still read the single-state energies from the JOBMIX file, but that doesn't appear to be the case. Is this intended behaviour? Is there some other way to do that?
This is a sample imput, reduced from test003.input:
&SEWARD &END
Symmetry
XYZ
Basis set
Ge.ano-rcc...5s4p2d.
Ge 0.000000 0.000000 0.000000
End of basis
End of input
&SCF &END
charge
2
End of input
&RASSCF &END
Symmetry
1
Spin
3
nActEl
4 0 0
Inactive
8 6
Ras2
1 3
Lumorb
CIROOT
3 3 1
End of input
!ln -fs $WorkDir/JobMix_T JOBMIX
&CASPT2 &END
Multistate
3 1 2 3
NoMultistate
End of input
!ln -fs $WorkDir/JobMix_T JOB001
&RASSI &END
Nrof JobIphs
1 3
1 2 3
Ejob
End of input
The output ends with:
Sorry. Keyword 'EJOB' has been used
but there are no energies available on
the JOBIPH file nr 1