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abovill_harmonic_vibrational_analysis

A Fortran program to perform Harmonic Vibrational Analysis.

bitlogic

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

chem225-project

citest

This is a test of the CI and actions tool in GitHub.

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.

examplesfortran

This repo includes some simple example Fortran programs demonstrating various coding techniques, data structures, and the like.

examplesfortranopenmp

A repo with examples of fortran programs using OpenMP parallelism.

excitationanalysis

fortranformatchecker

This program checks the formatting of a fortran program. Currently, the format checker works for modern fortran source files (f90 and newer). Also, the formatting rules are currently hardwired in the program.

gaussianintegrals

This repo includes code to test out ideas for carrying basis sets in a program using MQCPack and calculating limited gaussian integrals with MQCPack.

gaussianpractice

A repo with practice calculations and a corresponding wiki.

gaussianutilities

This repo provides scripts and tools for analysis and other tasks related to our use of the Gaussian quantum chemistry software package.

generalutilities

General utility programs and scripts for use on Linux clusters.

integraltransformation

intermolecularperturbationanalysis

This program preforms bonding analysis on molecules based on fragment molecular orbital theory and related models. Full details including a list of options and available methods are given in the README file.

latex

This repository holds my custom LaTeX classes/styles and other related TeX files.

mercedtools

This repo includes scripts and tools I've written for the MERCED HPC cluster at UC Merced.

mopac

Molecular Orbital PACkage

moprojection

mqcpack

The Merced Quantum Chemistry Package

mulliken

Mulliken population analysis using Gaussian matrix files and the MQCPack library.

nio

A program for carrying our Natural Ionization Orbital analysis.

nuclearrepulsion

This program demonstrates how MQCPack can be used to calculate the nuclear repulsion energy for a molecular system by pulling data from a Gaussian matrix file.

pib

This repo has code related to modified particle-in-a-box systems.

pibsandbox

A sandbox for trying out ideas based on Particle-in-a-Box models. These are mostly codes being written to explore new Chem 225 problem ideas.

programmingexercises-hphratchian

programmingexercises-hphratchian-2023

This is Hrant's programming exercises repo.

quadratureexample

Program repo demonstrating numerical integration using a general quadrature program.

scf

This is an SCF program that uses MQCPack