Pinned Repositories
blog-posts
Auxiliary files for my blog posts in carlosevmoura.org
CompChemTools
Personal scripts to simplify computational chemistry activities
courses-notes
Sharing notes from courses and textbooks studies
getThermo
A tool to obtain thermodynamic properties of chemical systems selecting normal modes which describes vibrational movement
IBM-Data-Science-Professional-Certificate
My Personal Files from IBM Data Science Professional Certificate
isGAMESS
A script to automate calculation of inner-shell electronic excited states using IS-MCSCF method in GAMESS
Fanpy
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.
prism
Python-based implementation of electronic structure theories for simulating spectroscopic properties
sqa_plus
Enhanced implementation of Second Quantization Algebra
PyCI
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
carlosevmoura's Repositories
carlosevmoura/CompChemTools
Personal scripts to simplify computational chemistry activities
carlosevmoura/getThermo
A tool to obtain thermodynamic properties of chemical systems selecting normal modes which describes vibrational movement
carlosevmoura/blog-posts
Auxiliary files for my blog posts in carlosevmoura.org
carlosevmoura/courses-notes
Sharing notes from courses and textbooks studies
carlosevmoura/IBM-Data-Science-Professional-Certificate
My Personal Files from IBM Data Science Professional Certificate
carlosevmoura/isGAMESS
A script to automate calculation of inner-shell electronic excited states using IS-MCSCF method in GAMESS
carlosevmoura/pyscf
Python module for quantum chemistry
carlosevmoura/regex-exercises
Exercise test framework for Regular Expression tutorial
carlosevmoura/hpc-python
Python in High Performance Computing
carlosevmoura/Fanpy
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.
carlosevmoura/prism-docs
Documentation of Prism electronic structure package
carlosevmoura/PyCI
A flexible ab-initio quantum chemistry library for Configuration Interaction.