Re: CASPT2 Failure


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Posted by Per Åke Malmqvist on November 20, 2007 at 13:54:12:

In Reply to: CASPT2 Failure posted by Andy Kerridge on November 20, 2007 at 12:18:49:

..., 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,

Yes, unfortionately I can explain. This is a fixed size from very long ago, which was at
that time thought to be always sufficient. The cryptic error message is for me rather than for an en user. I apologize, and immediately fix this up with a patch.
Yours shamefully,

: Andy Kerridge




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