cplett

Theoretical chemist. Developing general workflows and solvation methods in Fortran and sporadically in Python.

@grimme-lab Bonn, Germany

Pinned Repositories

crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0 00
crest-docs
https://crest-lab.github.io/crest-docs/
Language:SCSS0 0 00
mbuwiki
Language:Python00
tblite
Light-weight tight-binding framework
Language:Fortran00
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0 00
xtb_docs
Language:Python0 0 00
crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
Language:Fortran182 11 21442
qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
Language:Fortran35 4 1612
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran554 34 464138
xtb_docs
Language:Python35 9 2935

cplett's Repositories

cplett/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0 00
cplett/crest-docs
https://crest-lab.github.io/crest-docs/
Language:SCSS0 0 00
cplett/mbuwiki
Language:Python00
cplett/tblite
Light-weight tight-binding framework
Language:Fortran00
cplett/xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0 00
cplett/xtb_docs
Language:Python0 0 00