[molpro-user] An interesting and confused problem
wang.bingwu at gmail.com
Fri May 19 03:26:36 BST 2006
Dear Molpro users,
I have encountered an confused problem several times. The converge status of
CASSCF calculation is related with the execution time. For example. I do a
CASSCF computation with the following input:
***,title the test of molpro
Cr 1 Rmn
When the job was run at Jan 27, 2006, it is successful, the CASSCF section
converged. But after that, the job failed with error message:
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
NON-ZERO P-SPACE GRADIENT. LARGEST VALUE: 0.17D+02
Probably the p-space is not closed under symmetry operations. This can
the initial orbitals are not symmetry adapted or if there is root-flipping
between states of
different symmetry. Try different p-space threshold, or select p-space
The check can be bypassed by setting thresh,pspace=thr to a larger value.
Non-zero p-space gradient elements smaller than thr are ignored.
I ran it several times after Jan 27, 2006, but it all failed with the same
error message. Now I change the system clock to the "right time" Jan 27,
2006, it runs OK. Is it interesting? but it is a disaster for an ab initio
There are several other examples like this before, it is not a unique
incident. Is this a bug of Molpro ? How to overcome it? Thank you.
Chemistry Department, Peking University
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