[molpro-user] bug of analytic gradient calculation

[ZOUWL]

Hi Andy,

Attached please find the output files of molpro 2010. Maybe it has
been corrected in the 2012 version. Thanks!

Best regards,
Wenli

On Tue, Apr 7, 2015 at 11:11 AM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:
> Wenli,
>
> 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?
>
> Thanks,
>
> Andy
>
>
> 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.
>>
>> ***,test
>> memory,20,m
>>
>> basis=3-21g
>>
>> geometry={
>> C
>> O 1 r1
>> }
>>
>> r1 = 1.3 angstrom
>>
>> hf;
>>
>> {multi;natorb,2352.2;dm,2352.2;}
>>
>> !put,molden,molpro.mol;orb,2352.2;
>>
>> optg
>> ---
>>
>> Best regards,
>> Wenli
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
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