[molpro-user] About RS2 gradients

[Alan Chien]

I ran into a similar problem a while back. Here's the answer I got in case
this is still unresolved for you.

http://www.molpro.net/pipermail/molpro-user/2014-July/006069.html

Since your version allows a max of 32 orbitals, I assume you have a 64-bit
installation.

To restrict the number of active orbitals you have to use the "core" card
in the rs2 input section.

On Thu, Dec 18, 2014 at 8:55 AM, Ganglong Cui <ganglong.cui at gmail.com>
wrote:

> Dear Madam/Sir:
>
> I am a user of MOLPRO2010. When I use the RS2 module to compute atomic
> gradients, the packages always say: TOO MANY ACTIVE ORBITALS: 40 THIS
> VERSION ALLOWS 32.
>
> How do I fix this error? Thanks a lot!
>
> Have a nice day, G.L.
>
>
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