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338 Database entries




Ratings:    2  votes

PSI3

The package's current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models.


Ratings:    14  votes

PC_GAMESS-Firefly

PC GAMESS/Firefly extends functionality of the GAMESS(US).


Ratings:    13  votes

NWChem

NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.


Ratings:    46  votes

ORCA

An ab initio, DFT and semiempirical SCF-MO package


Ratings:    2  votes

sphinx

S/PHI/nX - The ab-initio based multi scale library provides an excellent basis for a rapid development of computationally highly efficient multiscale algorithms.


Ratings:    3  votes

VB2000

VB2000 is an ab initio electronic structure package for performing modern Valence Bond (VB) calculations based on a highly efficient VB algorithm—the so called Algebrant Algorithm.


Ratings:    4  votes

MCTDH

MCTDH is a general algorithm to solve the time-dependent Schroedinger equation for multidimensional dynamical systems consisting of distinguishable particles.


Ratings:    16  votes

Gamess(US)

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.


Ratings:    2  votes

Dalton

Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.


Ratings:    2  votes

DIRAC

The DIRAC program computes molecular properties using relativistic quantum chemical methods.


Ratings:    2  votes

Ergo

Ergo (also called ErgoSCF) is an open source code for large scale Hartree-Fock and (HF) and Kohn-Sham density functional theory (KS-DFT) calculations, using linear scaling algorithms.


Ratings:    3  votes

PyQuante

PyQuante is an open-source suite of programs for developing quantum chemistry methods.


Ratings:    3  votes

ghemical

Ghemical is computational chemistry package.


Ratings:    2  votes

2D

A Numerical Hartree-Fock Program for Diatomic Molecules


Ratings:    1  votes

Yambo

Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit and PWscf.


Ratings:    0  votes

COLUMBUS

COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations.


Ratings:    0  votes

MPQC

The Massively Parallel Quantum Chemistry Program.It computes properties of atoms and molecules from first principles using the time independent Schroedinger equation.


Ratings:    0  votes

MULTIMODE

MULTIMODE does Vibrational Self Consistent Field (VSCF) and several types of "CI" calculations for the rovibrational energies and wavefunctions of polyatomic molecules, transition states, clusters,etc.


Ratings:    0  votes

OpenMol

OpenMol is an integrated program for electronic structure and property calculations of molecules.


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