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Subject: RE: [NWCHEM] how to set the number of cphf interations ?
Date: Wed, 8 Oct 2008 14:04:34 -0700
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From: "Govind, Niri" <niri.govind@pnl.gov>
To: <piotrek@vega.umcs.lublin.pl>, <nwchem-users@emsl.pnl.gov>
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Hi Piotrek,

Use the following in your input file.

set cphf:maxiter 200

Best,
-Niri


-----Original Message-----
From: owner-nwchem-users@emsl.pnl.gov
[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of
piotrek@vega.umcs.lublin.pl
Sent: Wednesday, October 08, 2008 1:50 PM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] how to set the number of cphf interations ?

Dear Nwchem Users,

 I tried to run partial mp2 optimization of simple molecule and got
 "ga_iter_lsolve: exceeded max iters ... aborting solve"
 "cphf did not converge 100"
 (I increased precision of MP2 (and automatically in SCF) by "tight"
option)

 Do anyone know how to increase the number of interations (for cphf)?
 Thanks
 Piotrek