Hi, I recently had a similar problem when I used the Intel mkl blas lib on a machine with p4 processor. Please try to add "olddiag2" to FTCFLAGS in CONFIG, which then probably looks like: FTCFLAGS="olddiag2 blas1 blas2 blas3 lapack" then do
rm src/util/util.o make This helped in my case, but of course it could also be something else. Joachim Werner ----- Forwarded message from Wang Mingwei <[EMAIL PROTECTED]> ----- From: "Wang Mingwei" <[EMAIL PROTECTED]> To: [EMAIL PROTECTED] Subject: [molpro-user] pec calculation Date: Sun, 1 Aug 2004 11:39:53 +0800 Message-Id: <[EMAIL PROTECTED]> X-Mailer: Open WebMail 1.53 20011216 Hello everyone, I am doing the pec calculation of one small molecule. My question is that the calculation stopped when the bonding length is equal to some numerical value. For example, when r=2.137A or 2.187A or 2.337 or 2.387, the calculation finished normally; but when r=2.237 or 2.287 or 2.487 or 2.587, there would be error in the calculation and it would stop. The error information is same: Catastrophic failure in diagonalization(hsdel) The expansion set has become singular This difficulty can arise for many reasons Sometimes it helps to redefine P space Otherwise, try increasing or decreasing reference space or nstati ERROR EXIT CURRENT STACK: CIPRO MAIN Thanks for your suggestion. mingwei Mingwei Wang College of Chemistry and Molecular Engineering Peking University [EMAIL PROTECTED] ----- 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]
