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andrewbovill

Config files for my GitHub profile.

bitlogic

This is a repo that demonstrates the use of bit logic using the MQC_Binary module.

codinghomework-example

This is the coding homework repo test.

deltamp2

This repo includes a program for computing delta-MP2 energies, transition dipoles, and related properties.

difference-density-natural-orbitals

Density Difference Natural Orbitals: Calculates the excitation number and promotion number. Produces the Density Difference Natural orbitals for a electronic excitation.

excitedstate_programming

force

Calculate Dipole Moments and compare to Gaussian jobs. Precursor to Transition Dipole-Moment code.

fortranpractice

harmonic_vibrational_analysis

A Fortran program to perform Harmonic Vibrational Analysis.

hartreefockpythonprogram

mp2

A basic Moller-Plesset code. Used as a basis for the Delta-MP2 code

mqcpack

The Merced Quantum Chemistry Package

natural-ionization-orbitals

Version working with Python3

nio

A program for carrying our Natural Ionization Orbital analysis.

omp_fortran

Test Code I've written to see the difference in speed between using openmp (omp) with nvfortran compilers

programmingexercises-andrewbovill

programmingexercises-andrewbovill-1

A programming exercises repo.

programmingprojects

C++ Programming Tutorial in Chemistry

rccsd_gpu

The purpose of this repository is to change some of the routines being called within pyscf to be run on GPU's instead of CPU's.

spin_code

Code to calculate spin using MQC https://github.com/HratchianGroup/mqcPack

vibfreqanalysis

This program demonstrates how vibrational analysis is done. This repo requires the MQC package.