Integral library for Sturmian-type orbitals
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Updated
Dec 1, 2017
Integral library for Sturmian-type orbitals
A workflow-style system to run Votca XTP
Supplementary material for DOI:10.1080/00268970701598089
BeerMol is a small Python script to display the molecule in real time during quantum chemical calculation.
The database of actinide compounds calculated at relativistic CCSD(T) level
a unified interface for molecular harmonic vibrational frequency calculations
generate GTO basis sets using polynomial expansion.scripted in python to worked with PSI4.
An experimental codes to do electronic structure calculations using Lagrange basis functions.
Psi4 Tutorial for Beginners.
a syntax highlighter for VASP software, based on alejandrogallo/vasp.vim
Make 2D and 3D interactive plots of electron density from an SCF calculation
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
WebGL accelerated JavaScript molecular graphics library
Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.
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