[molpro-user] increasing maxit

Li, Jun Jun.Li at pnl.gov
Wed Aug 4 17:10:54 BST 2004


I was using the following and it seems to work ...

rccsd(t); maxiter, 80;  
optg; numerical;

Jun Li

-----Original Message-----
From: owner-molpro-user at molpro.chem.cf.ac.uk
[mailto:owner-molpro-user at molpro.chem.cf.ac.uk] On Behalf Of Scott
Sent: Wednesday, August 04, 2004 8:59 AM
To: molpro-user at molpro.net
Subject: [molpro-user] increasing maxit

Dear Molpro-users,

This is probably an easy fix.  I am running a ccsd(t) optimization and
it keeps hitting the max iterations of ccsd during like the 3rd
optimization step.  I have tried using maxit=n and maxiter=n before and
after hf, ccsd(t), and optg but it doesn't seem to matter, the maxit is
uneffected.  I am able to increase the maxit for the hf and ccsd(t)
single points before the optmization starts but after it starts I am
unable to change the maxit.  Please can someone provide me with and
example that they know works, it is very likely that my syntax or
placement of maxit=n is wrong.  

Thanks in advance.

Scott Yockel
University of North Texas
Department of Chemistry
Masters Hall Room 12

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