Integral library for Sturmian-type orbitals
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Updated
Dec 1, 2017
Integral library for Sturmian-type orbitals
Get data from ORCA and Gaussian output file for SMD(H2O)/DLPNO-CCSD(T)/CBS//(U)B3LYP-D3/6-31+G(d,p) level of theory
A Python package for solving chemical problems with computational modelling
A workflow-style system to run Votca XTP
Supplementary material for DOI:10.1080/00268970701598089
Public version of GMCALC: software to make easy working with Gaussian and MOPAC
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:https://www.iccom.cnr.it/en/fcclasses)
WebGL accelerated JavaScript molecular graphics library
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