2 Dimensional Finite Difference Hartree-Fock Program
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 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.
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.
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials from
Gaussian chekcpoint files.
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)
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
- MR-CISD (multi-reference configuration interaction with
all single and double excitations),
- MR-ACPF (multi-reference averaged
- MR-AQCC (multi-reference average quadratic
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.
An automatic procedure to perform geometry
optimisation and harmonic frequency calculations using GAUSSIAN.
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
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.
Linux, Windows NT, AIX, IRIX, Digital Unix, HP-UX,
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.
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.
GRAW is a density-functional theory (DFT) Python code based on the
projector-augmented wave (PAW) method. It uses real-space uniform grids and
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 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.
(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 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.