format problem of MOLCAS with ECP

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1:52:14 AM PDT - Tue, Jun 21st 2016
It seems that there are mainly two errors.

In the basis function part, Ncore electrons should be excluded from the the total number of electrons.

In the ECP part, the format of MOLPRO is used.

See
http://www.molcas.org/molcas/wwwboard/messages/1531.html


Forum >> BSE: Basis Set Exchange >> General BSE Topics



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