[molpro-user] A question about LMP2

Mon Jun 24 22:32:48 BST 2013

These are options that have to be given on the command line, e.g.

LMP2,REXT=3.0

Joachim Werner

Am 24.06.2013 um 14:14 schrieb Yang Guo <guoyang0123 at gmail.com>:

> Hello all:
> 
>       I am using LMP2 in Molpro to study some large molecule. I want to get more accurate results. And I noticed that there are some parameters : REXT,  REXTS,
> RESTC, REXTW that can extend the pair domain. 
>       However, I found these parameter are not changed, if i write like this:
> 
>   REXT=3.0
>   LMP2
> 
> in input file.
> 
> what should i do if i want to change REXT from 0.0 to 3.0?
> 
> thanks 
> 
> Yang GUO
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