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 <[EMAIL PROTECTED]> ----- From: Christof Woell <[EMAIL PROTECTED]> To: [EMAIL PROTECTED] Subject: [molpro-user] Problems with Coupled-perturbed Hartree-Fock Date: Thu, 13 May 2004 11:17:17 +0200 Message-Id: <[EMAIL PROTECTED]> 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 W�ll ------------------------------- Prof. Dr. Christof W�ll Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum Tel : ++49(0)234-322-5529 E-Mail: [EMAIL PROTECTED] 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: [EMAIL PROTECTED]
