(fwd) [molpro-user] pec calculation

H. -J. Werner werner at theochem.uni-stuttgart.de
Sun Aug 1 20:20:10 BST 2004

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

This helped in my case, but of course it could also be something else.
Joachim Werner

----- Forwarded message from Wang Mingwei <mingwei at hpsv.pku.edu.cn> -----

From: "Wang Mingwei" <mingwei at hpsv.pku.edu.cn>
To: molpro-user at molpro.net
Subject: [molpro-user] pec calculation
Date: Sun, 1 Aug 2004 11:39:53 +0800
Message-Id: <200408010339.i713drtM027052 at hpsv.pku.edu.cn>
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


Thanks for your suggestion.

Mingwei Wang
College of Chemistry and Molecular Engineering
Peking University

mingwei at hpsv.pku.edu.cn

----- 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

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