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cclib

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  Analyzed 3 months ago

cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The goals of cclib are: * to facilitate the implementation of algorithms that are not specific to a particular computational chemistry package * to provide a ... [More] simple and standard interface to the results of computational chemistry calculations, particularly those results that are useful for algorithms or visualisation * to maximise interoperability with other open source computational chemistry and cheminformatic software libraries [Less]

132K lines of code

14 current contributors

4 months since last commit

5 users on Open Hub

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5.0
 
0 Reviews
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Mostly written in JavaScript
Licenses: gpl
Tags cheminformatics chemistry computational_chemistry library molecular_science python quantumchemistry research

FreeON

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Claimed by Los Alamos National Lab Analyzed 3 months ago

FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with HDF5. FreeON should compile with most modern Linux ... [More] distributions and OS X. FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (Γ-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been [Less]

992K lines of code

0 current contributors

over 8 years since last commit

2 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in Fortran (Fixed-format)
Licenses: gpl3_or_l...
Tags c fortran fortran95 moleculardynamics quantumchemistry reactionpath science scientificcomputing

RWA Analysis

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  Analyzed 3 months ago

Quantum mechanical analysis of the RWA and its threshold.

10.8K lines of code

0 current contributors

almost 11 years since last commit

1 users on Open Hub

Activity Not Available
5.0
 
0 Reviews
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Mostly written in Matlab
Licenses: No declared licenses
Tags matlab python quantumchemistry quantum_mechanics quantumoptics qutip

HartreeFock

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  Analyzed 3 months ago

A program implementing the Hartree–Fock/self-consistent field method with Gaussian orbitals

9.46K lines of code

1 current contributors

10 months since last commit

1 users on Open Hub

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0.0
 
0 Reviews
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Mostly written in C++
Licenses: gpl3
Tags hartree physics quantum quantumchemistry quantummechanics

VQMCMolecule

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  Analyzed 3 months ago

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

3.55K lines of code

0 current contributors

over 1 year since last commit

1 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in C++
Licenses: gpl3_or_l...
Tags physics quantum quantumchemistry quantummontecarlo

quantumVITAS

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  Analyzed 3 months ago

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

24.4K lines of code

0 current contributors

over 4 years since last commit

0 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in Java
Licenses: gpl-3
Tags computational_chemistry graphicaluserinterface javafx quantumchemistry scientific_computing