Re: SCF problem when writing at the end


[ Molcas user's WWWBoard ]

Posted by Valera on December 21, 2004 at 10:50:54:

In Reply to: Re: SCF problem when writing at the end posted by Jose Luis Pascual on December 21, 2004 at 10:21:53:

: : : After doing all the wavefunction optimization, the program writes the energy and molecular orbitals but, when writing the Mulliken charges, I writes only two lines of them and stop writing. Then It does 'nothing' else, apparently, but consumes lots of CPU, as if it was still calculating. And it can keep this way for hours... Apparently, everything is done (I have used the final orbitals in subsequent calculations and work properly) but the program never stops.

It could be a problem with loprop calculation. Could you please, make a bug report, and attach thi input?



Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]