How to use "aug-cc-pVDZ-eCEPP.dat_Cu" in gaussian input?

[higinojr]

Hi everyone.
I would like to know if it's possible to use this base set aug-cc-pVDZ-eCEPP.dat_Cu in the input of gaussian. What modification does we have to do?
Thank you.
Higino

[aannabe]

Hi,
You'd have to use some script to convert the Molpro basis set format to Gaussian format. I am attaching a sample Python script for this. Please double-check the output since it may not cover all corner cases. Simply running
python convert_molpro_basis.py aug-cc-pVDZ-eCEPP.dat_Cu
should give you the desired Gaussian format.

convert_molpro_basis.zip

[higinojr]

Hi, You'd have to use some script to convert the Molpro basis set format to Gaussian format. I am attaching a sample Python script for this. Please double-check the output since it may not cover all corner cases. Simply running python convert_molpro_basis.py aug-cc-pVDZ-eCEPP.dat_Cu should give you the desired Gaussian format.

convert_molpro_basis.zip

Hi, Gani Annaberdiyev
Is it the same way to convert pp_eCEPP_Cu to gaussian format?

[aannabe]

This script can only handle Molpro basis set conversion at the moment. For PP, you could write a separate script or edit it manually to format as described in the manuals of these codes:

https://www.molpro.net/manual/doku.php?id=effective_core_potentials
https://gaussian.com/pseudo/

[higinojr]

Hi, Gani Annaberdiyev.
I would like to thank you to answer my questions.
Higino

[higinojr]

Hi, Gani Annaberdiyev. If possible, could you help me? Do you know how to convert a pseudopotential Cu.ccECP.xml in Cu_cpp.casino? Thank you. Higino Em qua., 5 de abr. de 2023 às 17:45, Gani Annaberdiyev < ***@***.***> escreveu:

…

Hi, You'd have to use some script to convert the Molpro basis set format to Gaussian format. I am attaching a sample Python script for this. Please double-check the output since it may not cover all corner cases. Simply running python convert_molpro_basis.py aug-cc-pVDZ-eCEPP.dat_Cu should give you the desired Gaussian format. convert_molpro_basis.zip <https://github.com/QMCPACK/pseudopotentiallibrary/files/11162938/convert_molpro_basis.zip> — Reply to this email directly, view it on GitHub <#90 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A67ZQ2WW3TWQ4GG4ZPH7MYTW7XKXJANCNFSM6AAAAAAWUQXFYM> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[aannabe]

Commented on #93