HPQC Labs

AI_ENERGIES

Ab Initio Energies

potfit

Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data

goDatabase

Geometry Optimization Database

QCBugs

basis-set-optimization

Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.

FeMoco

One of the world's most fascinating molecules

LEVEL

Solves the Schroedinger equation for a diatomic molecule to get the vibrational and rotational energies and expectation values. A project that Bob LeRoy worked on since the 1960s with contributions from Nike Dattani starting in 2007.

Modeling_Matters

GitHub repository for the Matter Modeling Stack Exchange

pyscfad

HPQC fork of PySCFad

betaFit

didat

Diatomic Database (DiDat)

GW100

HPQC fork of GW100

HPQC

Malaria_Box_for_targetting_spike_proteins

RKR

Builds an RKR potential based on spectroscopic parameters. A project started by Bob LeRoy and continued by Nike Dattani.

ZMC

Z-matrix construction

BCONT

A program for calculating "bound to continuum" photodissociation cross sections, emission coefficients, or Fermi Golden rule predissociation rates. A project that was started by Bob LeRoy and continued by Nike Dattani

BFEE2

binding free energy estimator 2

High_Performance_Computing

HPQC-1

HPQC-2

HPQC-tetrahedron

To work on tetrahedron files

Karrar-image-

Adding photo

MolecularGeometryAngles

Compute planar and dihedral angles in the geometry of molecules

NLLSSRR

A program for linear and non-linear least-squares fitting, and sequential rounding and re-fitting. A project started by Bob LeRoy and continued by Nike Dattani

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pyscf

Python module for quantum chemistry

QCBuilds

scipy

HPQC fork of SciPy

stats