T. Daniel Crawford's repositories
ProgrammingProjects
C++ Programming Tutorial in Chemistry
apyib
A complex Hartree-Fock code for calculating AATs.
cctransort
PSI4 plugin to test new merged integral transformation and sorting for coupled cluster codes.
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
EinsumsInCpp
Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.
fvno
Frozen Virtual Natural Orbitals
GQCP
The Ghent Quantum Chemistry Package for electronic structure calculations
lml
Learning Machine Learning
Mixed-precision-CCSD
Modified CCSD python code with mixed-precision
molssi-branding-guidelines
General guidelines for using MolSSI logo, colors, and fonts.
ODE
Integrators for differential equations (work in progress)
psi4_gamess_efp
Simple PSI4 Plugin for Grabbing GAMESS MOs
psi4numpy
Combining Psi4 and Numpy for education and development.
psicode-hugo-website
Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)
roa
Tools to work with psi4 for vibrational Raman optical activity
sympy
A computer algebra system written in pure Python
test-psi4-map
Testing PSI4 mapping
ugamp
Unitary-Group Closed-Shell Møller-Plesset Code
uhfno
PSI4 plugin to compute UHF natural orbitals.
xtensor-blas
BLAS extension to xtensor