[molpro-user] No default basis roos1 for atom C.

[Grant Hill]

Dear Dawid,

Which version of Molpro are you using? With 2012.1 and using a basis block of

basis={
default,roos
}

A basis is loaded for my test system containing C, N and H.

HTH,

Grant


> On 23 Sep 2015, at 15:08, 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
> basis=roos
> basis=roos1
> basis=roos-vdzp
> 
> in my input file, but still I get similar error.
> 
> Best wishes,
> 
> Dawid
> 
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