Posted by Andy Kerridge on November 20, 2007 at 12:18:49:
Hi, I'm trying to perform CASPT2 calculations on a system containing an active space of 15 electrons in 16 orbitals. I am looking at both the doublet and quartet states of this system. I have no problem running the doublet CASPT2 calculations, and can successfully run CASSCF calculations on the quartet systems, but for these quartet systems, CASPT2 fails with the message;
MKCOUP: NVTAB= 2501
0:0:Terminating!:: 97
I can't find any reference to this error either in the MOLCAS manual or on the web. Could somebody explain to me what the problem might be?
Thanks in advance,
Andy Kerridge