[molpro-user] max iteration in molpro

Kirk Peterson kipeters at wsu.edu
Mon Sep 28 16:44:23 BST 2015


Try   maxit,30

regards,

-Kirk

> On Sep 28, 2015, at 1:38 AM, Jyotirmoy Ray <jyotirmoy001ray at gmail.com> wrote:
> 
> 
> 
> Hello, 
>     Can anyone please tell me how to increase number of iteration in molpro for doing CASPT2 calculation.
> 
> 
> Thanking you
> Mr. Jyotirmoy Ray
> Int. PhD. student
> SGR's lab
> Inorganic & Physical Chemistry Unit
> Indian Institute of Science, Bangalore
> Pin-560 012
> Mobile No. : 9902235995 <tel:9902235995>
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> https://urldefense.proofpoint.com/v1/url?u=http://www.molpro.net/mailman/listinfo/molpro-user&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=%2BUyqBYlMS%2FyXZEhcPEw4ADJJv4eSEmtbfcWAyZ9szAA%3D%0A&s=f74352336308d0b5148500956bc062ee07c5d2aae9f1e9be7520c2b512456420

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150928/da828978/attachment.html>


More information about the Molpro-user mailing list