search

QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
13 stars 14 forks source link

How to use "aug-cc-pVDZ-eCEPP.dat_Cu" in gaussian input? #90

Open higinojr opened 1 year ago

higinojr commented 1 year ago

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 commented 1 year ago

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 commented 1 year ago

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 commented 1 year ago

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 commented 1 year ago

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

higinojr commented 9 months ago

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 https://github.com/QMCPACK/pseudopotentiallibrary/issues/90#issuecomment-1498130163, or unsubscribe https://github.com/notifications/unsubscribe-auth/A67ZQ2WW3TWQ4GG4ZPH7MYTW7XKXJANCNFSM6AAAAAAWUQXFYM . You are receiving this because you authored the thread.Message ID: @.***>

aannabe commented 9 months ago

Commented on #93