Skip to content

Atom energy fitting #415

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

Merged
amarkpayne merged 3 commits into from
May 20, 2020
Merged

Atom energy fitting #415

Changes from 1 commit
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
e38c936
Update reference species for atom energy fitting
May 13, 2020
cf18865
Update wB97M-V/def2-TZVPD atom energies
May 14, 2020
764319e
Add frequency scaling factor for wB97M-V/def2-TZVPD
May 15, 2020
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
20 changes: 8 additions & 12 deletions input/quantum_corrections/data.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -73,20 +73,16 @@
'F': -0.000614, 'Si': -0.000682, 'Cl': -0.001338, 'Br': -0.005597, 'B': -0.000046}

# Atomic energies
# All model chemistries here should be lower-case because the user input is changed to lower-case
atom_energies = {
# Note: If your model chemistry does not include spin orbit coupling, you should add the corrections
# to the energies here

Comment thread
amarkpayne marked this conversation as resolved.
'wb97m-v/def2-tzvpd': {
'H': -0.4941110259 + SOC['H'],
'C': -37.8458797086 + SOC['C'],
'N': -54.5915786724 + SOC['N'],
'O': -75.0762279005 + SOC['O'],
'S': -398.0789126541 + SOC['S'],
'F': -99.7434924415 + SOC['F'],
'Cl': -460.1100357269 + SOC['Cl'],
'Br': -2573.9684615505 + SOC['Br']
'H': -0.49338216995809725,
'C': -37.84772407774059,
'N': -54.59351384873174,
'O': -75.0774947462408,
'F': -99.74200231175924,
'S': -398.0820818202818,
'Cl': -460.1117669506163,
'Br': -2573.9713149056824
},

# cbs-qb3 and cbs-qb3-paraskevas have the same corrections
Expand Down