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

[Xinzheng Yang]

This is a more comprehensive explanation.
 On 10/6/05, Thomas Ritschel <ritschel at chem.uni-potsdam.de> wrote:

> A final note on your interatomic distance: r=1.5 is really short, even
> for CO, since this is in a0 (=bohr).
> If your intention was 1.5 Angstrom, then you should enter it as:
>
> r = 1.5 ANG
>
> Good luck,
>
> Thomas
>
I think the specify of interatomic distance has no problem because there
alrealy has an "angstrom" command in the geometry. like this:
Geometry={angstrom;
C
O,C,r
}
 but the experimental results of the interatomic distance of the first
singlet Pi state is 1.2353 A, so the 1.5 A is a little large.


--
Xinzheng Yang
1071 Clayton Ln, Apt. 1406
Austin, TX 78723
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