-
Notifications
You must be signed in to change notification settings - Fork 4
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.
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
[BUG] support for large basis set #6
Comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
d4ft crashes (works for H) when trying to use the larger basis sets (e.g. cc-pvdz) with the following error:
"...
File "/home/users/nus/sdale/git/d4ft/d4ft/integral/gto/cgto.py", line 76, in build_cgto_from_mol
for exponent, coeff in gtos:
ValueError: too many values to unpack (expected 2)"
The text was updated successfully, but these errors were encountered: