Thomas Froitzheim
@thfroitzheim.bsky.social
Theoretical chemist in the @grimmelab.bsky.social working on semiempirical methods and excited states
Reposted by Thomas Froitzheim
Two of them are at #WATOC2025 this week and ready to share all the details about the method you’ve been waiting for:
📍 @thfroitzheim.bsky.social — Thursday, Session B1, 9:20 AM
📍 S. Grimme — Thursday, Session A2, 10:20 AM
Don’t miss it!
📍 @thfroitzheim.bsky.social — Thursday, Session B1, 9:20 AM
📍 S. Grimme — Thursday, Session A2, 10:20 AM
Don’t miss it!
June 24, 2025 at 7:31 AM
Two of them are at #WATOC2025 this week and ready to share all the details about the method you’ve been waiting for:
📍 @thfroitzheim.bsky.social — Thursday, Session B1, 9:20 AM
📍 S. Grimme — Thursday, Session A2, 10:20 AM
Don’t miss it!
📍 @thfroitzheim.bsky.social — Thursday, Session B1, 9:20 AM
📍 S. Grimme — Thursday, Session A2, 10:20 AM
Don’t miss it!
Adapting some of these ideas with a broad parametrization really does the trick for EEQBC.
Currently, you still need my branch of multicharge (github.com/thfroitzheim...) but it will be in the next release.
To test it just use: "multicharge struc.xyz --model eeqbc"
Currently, you still need my branch of multicharge (github.com/thfroitzheim...) but it will be in the next release.
To test it just use: "multicharge struc.xyz --model eeqbc"
GitHub - thfroitzheim/multicharge at eeq-bc
Electronegativity equilibration model for atomic partial charges - GitHub - thfroitzheim/multicharge at eeq-bc
github.com
March 17, 2025 at 9:05 PM
Adapting some of these ideas with a broad parametrization really does the trick for EEQBC.
Currently, you still need my branch of multicharge (github.com/thfroitzheim...) but it will be in the next release.
To test it just use: "multicharge struc.xyz --model eeqbc"
Currently, you still need my branch of multicharge (github.com/thfroitzheim...) but it will be in the next release.
To test it just use: "multicharge struc.xyz --model eeqbc"