Tags : Browse Projects

Select a tag to browse associated projects and drill deeper into the tag cloud.

cclib

Compare

  Analyzed about 9 hours 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]

126K lines of code

14 current contributors

6 days since last commit

5 users on Open Hub

High Activity
5.0
 
I Use This

FreeON

Compare

Claimed by Los Alamos National Lab Analyzed 3 days 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

about 7 years since last commit

2 users on Open Hub

Inactive
0.0
 
I Use This

RWA Analysis

Compare

  Analyzed 2 days ago

Quantum mechanical analysis of the RWA and its threshold.

10.8K lines of code

0 current contributors

over 9 years since last commit

1 users on Open Hub

Inactive
5.0
 
I Use This
Licenses: No declared licenses

HartreeFock

Compare

  Analyzed 3 days ago

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

9.46K lines of code

1 current contributors

about 1 month since last commit

1 users on Open Hub

Very Low Activity
0.0
 
I Use This

VQMCMolecule

Compare

  Analyzed 4 days ago

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

3.55K lines of code

0 current contributors

about 1 month since last commit

1 users on Open Hub

Very Low Activity
0.0
 
I Use This

quantumVITAS

Compare

  Analyzed 3 days ago

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

24.4K lines of code

0 current contributors

over 3 years since last commit

0 users on Open Hub

Inactive
0.0
 
I Use This