Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

No emiss defined for pob-dzvp basis set #22

Open
awvwgk opened this issue Oct 5, 2024 · 0 comments
Open

No emiss defined for pob-dzvp basis set #22

awvwgk opened this issue Oct 5, 2024 · 0 comments
Labels
bug Something isn't working

Comments

@awvwgk
Copy link
Member

awvwgk commented Oct 5, 2024

The HFpobdzvp variable is declared

gcp/src/gcp.f90

Line 901 in bae24c6

HFvmb(apar),HFminisd(apar),oldHFsvp(apar),HFpobtz(apar),HFpobdzvp(apar),&

and used

gcp/src/gcp.f90

Lines 1573 to 1575 in bae24c6

case('pobdzvp')
emiss(1:apar)=HFpobdzvp(1:apar)
nbas(1:apar)=BASpobdzvp(1:apar)

but not initialized.
@awvwgk awvwgk added the bug Something isn't working label Oct 5, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@awvwgk