[molpro-user] How to input singlet Pi state ?

[Xinzheng Yang]

Chuanlu,
 The HF method can only calculate the ground state. The ground state of CO
molecule is 1Sigma+, not singlet Pi.

Xinzheng
 On 10/6/05, Yang Chuanlu <yangchuanlu at hotmail.com> wrote:
>
> Dear Molpro users:
> I want calculate a singlet Pi state of a diatomic molecule, however, the
> calculation failed when I use "WF" to specify the state. Any ideas would
> be appreciated. Thanks in advance.
>
> There is a demo of my input
>
> Geometry={angstrom;
> C
> O,C,r
> }
> basis=avtz
> r=1.5
> hf
> wf,14,2,0
>
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--
Xinzheng Yang
1071 Clayton Ln, Apt. 1406
Austin, TX 78723
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