[molpro-user] bug of analytic gradient calculation
MayAJ1 at cardiff.ac.uk
Tue Apr 7 17:11:23 BST 2015
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?
On 05/04/15 14:53, ZOUWL wrote:
> Dear developers,
> In the following input, if a molden file is saved between the MULTI
> and OPTG steps, the optimization calculation will crash. It seems that
> the gradients are missing.
> O 1 r1
> r1 = 1.3 angstrom
> Best regards,
> Molpro-user mailing list
> Molpro-user at molpro.net
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