-
Notifications
You must be signed in to change notification settings - Fork 7
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
Nwchem Final GSoC Project #16
Conversation
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Very nice work! See the couple adjustments to make in order to finalize these features.
Everything should be okay now |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Thanks for the swift corrections, the specification handling looks very solid, nice job. See the new comment to address, otherwise everything looks great.
Great, thanks again for your contributions! |
MP2 and CC calculations are now available. Custom basis sets and ECP basis sets are available. Solvation models (SMD and COSMO) are implemented, along with custom solvation radii. CASSCF calculations are implemented. Density fitting is available.