Pinned Repositories
Atomic.h
A C/C++ library for simulation of atoms and molecules
BachelorThesis
Bachelor Chemistry Thesis, UNAM
coloremoji.sty
Style package for directly including color emojis in latex documents
hartree-fock
A simple Hartree-Fock implementation in Julia
helium_montecarlo
hf_szabo
Minimal basis STO-3G Hartree-Fock calculation on HeH+
homework_template
Horarios
Banderas compartibles en email, redes, etc de zonas horarias
HTR
HartreeFockRoothaan
Huckel
vcastor's Repositories
vcastor/Atomic.h
A C/C++ library for simulation of atoms and molecules
vcastor/BachelorThesis
Bachelor Chemistry Thesis, UNAM
vcastor/coloremoji.sty
Style package for directly including color emojis in latex documents
vcastor/hartree-fock
A simple Hartree-Fock implementation in Julia
vcastor/helium_montecarlo
vcastor/hf_szabo
Minimal basis STO-3G Hartree-Fock calculation on HeH+
vcastor/homework_template
vcastor/Horarios
Banderas compartibles en email, redes, etc de zonas horarias
vcastor/HTR
HartreeFockRoothaan
vcastor/Huckel
vcastor/hyperblog
Un blog increíble para el curso de Git y Github de Platzi
vcastor/icosphere
vcastor/integration
vcastor/linear_polynomial_regression
Linear and polynomial regression
vcastor/Nika
vcastor/NNAIMQ
This repository gathers the NNAIMQ code along with some instructions and readme files.
vcastor/opt2D
Root-Finding and Function Optimization 2D
vcastor/ORCA_run
Script to help start and use ORCA quantum chemistry software
vcastor/parallelization_f90
vcastor/SCF_Szabo
This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into something a bit more modern - C and also to demonstrate the key principles of the SCF routine when calculating the HeH+ molecule. Limited to STO-nG (n=1, 2 or 3) series basis set and 2 atoms only.
vcastor/subroutines_ideas_f90
Subroutines ideas in Fortran90
vcastor/szabo.py
Python re-implementation of szabo.f
vcastor/TFM
Master Thesis UAM, EMTCCM
vcastor/vcastor
Config files for my GitHub profile.
vcastor/vcastor.github.io
Testing page in html in GitHub
vcastor/water-scripts