[molpro-user] bug of analytic gradient calculation
michael.banck at ch.tum.de
Wed Apr 8 14:20:14 BST 2015
On Tue, Apr 07, 2015 at 05:11:23PM +0100, Andy May wrote:
> I tried to reproduce the problem with your input, but it ran correctly.
> Can you send the full output file from the input that fails, and let me
> know which version of Molpro you are using?
FWIW, if I uncomment the put,molden line in Zouwl's input, I can
reproduce the issue on Molpro 2010:
| Geometry optimization using default procedure for command MULTI
| Geometry written to block 1 of record 700
| RECORD SPECIFICATION MISSING ON MCSCF CARD
| GLOBAL ERROR fehler on processor 0
Just a "put,molden,molpro.mol" does not trigger it.
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