Quantum Chemistry

Under Windows

   

Links

2 Dimensional Finite Difference Hartree-Fock Program Source
A Numerical Hartree-Fock Program for Diatomic Molecules by Jacek Kobus, Leif Laaksonen, and Dage Sundholm. The program is distributed with source code and sample input and output, however registration is required (the program is not public domain). The program should run without any problems on most unix machines. Authors tested it on Cray, DEC, IBM, SGI and SUN computers.

AOMix Windows 2000/XP
AOMix is a user-friendly software for the molecular orbital (MO) analysis. It calculates the MO compositions in terms of the constituent chemical fragments (you can specify them as atoms, groups of atoms, atomic orbitals, fragment molecular orbitals, groups of atomic orbitals, etc.) in the molecule or atom. AOMix automatically processes output files of multiple quantum-chemical packages.

basis-sets Source
This program will extract basis sets listed in the book: "Handbook of Gaussian Basis Sets" by R. Poirier, R. Kari and I.G. Csizmadia Elsevier Science, New York, 1985. The basis sets are listed in the format required by MonsterGauss program, but can be easlily edited to formats required by other programs. The basis sets are referenced as in the book. You need the book (or numbers of basis sets from the book) to use the program.

chelpg Source
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials from Gaussian chekcpoint files.

chelpg-rot-inv Source
CHELPG, Calculation of electrostatic potential-derived charges from ab-initio wavefunctions generated by one of the Gaussian 86/88/90 packages. This program is a rotationally-invariant modification of the QCPE program CHELP by Chirlian and Francl (QCPE 425)

Columbus Source ('95 version)
Columbus is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules. A variety of methods, including
  • MCSCF
  • MR-CISD (multi-reference configuration interaction with all single and double excitations),
  • MR-ACPF (multi-reference averaged coupled-pair-functional) and
  • MR-AQCC (multi-reference average quadratic coupled-cluster)

are available. An important feature of COLUMBUS is its flexibility. In addition to standard classes of reference wave functions, such as CAS or RAS, calculations can performed with selected reference configurations. Though the multi-reference aspect of COLUMBUS is emphasized, single-reference calculations can also be carried out very efficiently.

CP-Optimizer Source
An automatic procedure to perform geometry optimisation and harmonic frequency calculations using GAUSSIAN.

Dalton Source
The Dalton Quantum Chemistry Program represents a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2 or MCSCF wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.

DeFT Source
DeFT is a quantum mechanical computational software. It uses density functional theory and Gaussian density function als. DeFT is designed to run faster than the conventional ab initio software.

FHI98md Linux, Windows NT, AIX, IRIX, Digital Unix, HP-UX, T3E Unicos/mk
FHI98md is an efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set.

GAMESS-US Source, MacOS, Win32
GAMESS package is ready to compile on linux. GAMESS (General Atomic and Molecular Electronic Structure System) perform ab-initio calculations, and is available only on request, but it is free. Details can be found on GAMESS Home Page.

GPAW Source
GRAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method. It uses real-space uniform grids and multigrid methods.

HONDOPLUS Source
HONDOPLUS is a version of HONDO 99.6 for evaluating Löwdin and CM2 partial atomic charges and for carrying out SM5.42R continuum solvation calculations by Hartree-Fock and hybrid DFT-Hartree-Fock methods.

MOLSCAT Source
MOLSCAT is a code for quantum mechanical (coupled channel) solution of the nonreactive molecular scattering problem. Code is implemented for various types of collision partners. In addition to the essentially exact close coupling method several approximate methods, including the Coupled States and Infinite Order Sudden approximations, are provided. The code is in near standard FORTRAN 77 and has been ported to a large number of platforms. The source code supplied here is currently running at this site on an IBM RS/6000 and also on IBM and compatible mainframes. It should work on most other machines; for the Cray, however, modifications to run in single precision should be made.

MPQC Source
(Massively Parallel Quantum Chemistry Program) computes properties of atoms and molecules from first principles using the time independent Schrodinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language.

NWChem Source
NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the High-performance Computational Chemistry group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
Please Note: In order to obtain NWChem, you must be a permanent faculty or staff member of the facility or institution you are associated with. We can NOT accept User Agreements from students or post docs.