[molpro-user] bug of analytic gradient calculation

[Michael Banck]

Hi,

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.


Michael