(fwd) [molpro-user] Problems with Coupled-perturbed Hartree-Fock

Thu May 13 11:33:21 BST 2004

You can (optionally) add after mp2

cphf,thresh=threshold,maxit=maxiter

with larger maxiter or larger threshold. The defaults are threshold=1.d-6 and
maxiter=50.

Joachim Werner

----- Forwarded message from Christof Woell <woell at pc.ruhr-uni-bochum.de> -----

From: Christof Woell <woell at pc.ruhr-uni-bochum.de>
To: molpro-user at molpro.net
Subject: [molpro-user] Problems with Coupled-perturbed Hartree-Fock
Date: Thu, 13 May 2004 11:17:17 +0200
Message-Id: <6.1.0.6.2.20040513111226.06fc1ec0 at 134.147.125.8>
X-Mailer: QUALCOMM Windows Eudora Version 6.1.0.6

Problems with Coupled-perturbed Hartree-Fock

When calculating analytical gradients with RHF/MP2, I get an error message:

No convergence of CPHF after   5 macroiterations and   45 
microiterations.   Accuracy: 7.3827D-06

The corresponding RHF and MP2-calculation converge without problems.

Can anybody provide a tip? Should I increase the threshold? How? Or the 
number of Macroiterations? How?

Any advice will be appreciated.

Christof Wöll

-------------------------------
Prof. Dr. Christof Wöll
Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum

Tel  : ++49(0)234-322-5529  E-Mail: woell at pc.ruhr-uni-bochum.de
Fax  : ++49(0)234-3214-182  WWW:    http://www.pc.ruhr-uni-bochum.de
------------------------------- 

----- End forwarded message -----

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de