[molpro-user] bug of analytic gradient calculation
qcband at gmail.com
Wed Apr 8 14:21:53 BST 2015
Attached please find the output files of molpro 2010. Maybe it has
been corrected in the 2012 version. Thanks!
On Tue, Apr 7, 2015 at 11:11 AM, Andy May <MayAJ1 at cardiff.ac.uk> 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?
> 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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