Posted by Per Åke Malmqvist on December 28, 2007 at 11:24:06:
In Reply to: EJOB (RASSI) not working win NOMUltistate (CASPT2) 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?
Hi, Jellby! No, this is a bug! Thanks for pointing this out. I am presently uploading
a patch (nr 6.4.185) that will fix this, ut it will not be generally available until
it has passed automatic verification on all platforms, which will take a day or two.