# free chemist

of the hour:

Reinhard Maurer

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###### 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.

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

###### An ab initio, DFT and semiempirical SCF-MO package

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

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

###### 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.

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

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

###### 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.

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

###### 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.

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

###### Ghemical is computational chemistry package.

###### A Numerical Hartree-Fock Program
for Diatomic Molecules

###### 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.

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

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

###### 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.

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

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