Pinned Repositories
AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
AtomDBdata
Data for AtomDB
PyCI_old
A flexible quantum chemistry CI library for Python 3.
AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
matrix-permanent
Evaluates the permanent of a (possibly rectangular) matrix
procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
PyCI
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
msricher's Repositories
msricher/AtomDBdata
Data for AtomDB
msricher/PyCI_old
A flexible quantum chemistry CI library for Python 3.
msricher/AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
msricher/chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
msricher/DiverseSelector
Methods for selecting diverse (molecular) database.
msricher/gbasis
Python library for Gaussian basis function evaluation & integrals
msricher/AtomDB_clean
msricher/cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
msricher/horton
HORTON: Helpful Open-source Research TOol for N-fermion systems
msricher/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
msricher/libcint
general GTO integrals for quantum chemistry
msricher/matrix-permanent
Evaluates the permanent of a (possibly rectangular) matrix
msricher/NICE.jl
msricher/procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
msricher/PyCI
A flexible ab-initio quantum chemistry library for Configuration Interaction.
msricher/qcint
An optimized libcint branch for X86 architecture