format problem of MOLCAS with ECP

From NWChem

Viewed 812 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 5
Posts 10
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



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC