[molpro-user] No default basis roos1 for atom C.
kipeters at wsu.edu
Wed Sep 23 16:23:44 BST 2015
I’ve tried basis=roos and it works fine for me. What version of Molpro are you running?
> On Sep 23, 2015, at 7:08 AM, Dawid das <addiw7 at googlemail.com> wrote:
> Dear molpro experts,
> I have following issue when I try to perform calculations using ROOS basis set:
> Cannot find default basis ROOS1 for atom C
> My system consists of hydrogens, nitrogen and carbons.
> In my lib/defbas file, there is ROOS basis set and there is also roos1.libmol file containing
> basis set for carbon atom.
> I have tried
> in my input file, but still I get similar error.
> Best wishes,
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> Molpro-user at molpro.net
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