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point charges and symmetry

  • mradon
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1 year 10 months ago #1305 by mradon
point charges and symmetry was created by mradon
Dear MRCC authors and experts:

I need to perform calculations for a molecule with point charges. Following the Manual, I am using the keyword "qmmm=Amber" followed by section "point charges". The program correctly reads the lattice of point charges and the self energy of the point charges is correct. However, I noticed that it also (implicitly) turns off the symmetry even if the lattice of point charges has the same symmetry as my molecule.

Is there a workaround so that I can use the lattice of point charges together with symmetry?

Thank you in advance!

Regards,
Mariusz Radon

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  • kallay
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1 year 10 months ago #1306 by kallay
Replied by kallay on topic point charges and symmetry
Dear Mariusz,
Unfortunately, it is currently not implemented.
Best regards,
Mihaly Kallay

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  • nagypeter
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1 year 10 months ago #1307 by nagypeter
Replied by nagypeter on topic point charges and symmetry
Dear Mariusz,

which method/feature are you interested in?

Some of them in MRCC do not use symmetry.
For others, available via the general order CC code, you might be able to generate an integral list with proper symmetry using other quantum chemistry codes. I am not sure any of the codes implement symmetry for molecules + point charges which have interfaces with MRCC, I think we never needed this, but this could be a potential workaround if you want to invest some time looking into this option.

Best regards, Peter

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  • mradon
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1 year 10 months ago #1308 by mradon
Replied by mradon on topic point charges and symmetry
Dear Peter and Mihaly:
Thank you. I am interested in CCSDT(Q) and other high-order CC calculations. I will try to play with the Molpro interface.

Regards,
Mariusz

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