Re: problem with inline ecp input


[ Molcas user's WWWBoard ]

Posted by Roland Lindh on December 14, 2006 at 17:42:52:

In Reply to: problem with inline ecp input posted by Garold Murdachaew on November 17, 2006 at 15:12:50:

Hi,
the problem was that the Be basis is not a ECP basis hence it doesn't expect the lines

Spectral
End of Spectral

in the input file for that particular basis set.

Good Luck!


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 ]