Oak Ridge Thermal Ellipsoid Plot (ORTEP)
Fortran 77 program for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor parameters, on the atomic sites. The program also produces stereoscopic pairs of illustrations which aid in the visualization of complex arrangements of atoms and their correlated thermal motion patterns.
PHASES
Package of Fortran 77 programs to compute phase angles for diffraction data from macromolecular crystals.
PHOTO
Computes the total energy absorption cross section for the photodissociation of a diatomic molecule using Time-Dependent Quantum Dynamics.
Potential Energy Surfaces
By the research group of Professor George Schatz.
Potential Energy Surfaces
By N. Sathyamurthy.
Projector Augmented Wave (PAW)
The program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a plane wave implementation of the PAW method developed by Blochl for electronic structure calculations within the framework of density functional theory. By Natalie Holzwarth.
Quantum Chemistry Program Exchange
Most programs are in Fortran.
Quantum Chemisty
Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, Huckel orbital theory, calculation of gas-kinetic collision rate coefficients, and Monte Carlo quasiclassical trajectory simulation.
Quantum MagiC
Quantum Monte Carlo code, available on request, to solve the electronic, non-relativistic, clamped-nuclei Schrödinger equation. The current version performs variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) computations of the energy and other properties of atoms and molecules.
Quantum Mechanics in Chemistry
Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
Root Rational Fraction (RRF)
Program by Anthony Stone and Charles Wood intended primarily for the calculation of Wigner 3j, 6j and 9j symbols, which occur in the theory of angular momentum, and for performing elementary arithmetic with them.
Sheila
Fortran 77 program to calculate the kinematics for complex fragments emitted in fusion-like reactions.
Simple Hartree-Fock example
By Paul Stevenson, in Fortran 90.
Software for Mathematical Methods in Chemical Engineering
Codes from course by Eduardo Gómez Maqueo for studying the dependence of the solution of an equation on a parameter, ODE integration by Michelsen's method, COLSYS (spline collocation at Gaussian points using a B-spline basis), finite differences (Numerov's methods), orthogonal collocation, and finite elements.
TINKER Molecular Modeling Package
Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
Tonto
Free package for doing theoretical chemistry calculations. Fortran 95 source files and the "foo" files used to generate them are provided. Foo is an object-oriented language created by the authors of the package.
WavePacket
Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.
WIEN 2k
Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for band structure calculations. [Commercial]
Angular Momentum Coupling Coefficients
Fortran 90 code by Paul Stevenson.
Assisted Model Building with Energy Refinement (AMBER)
Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.
Results: Previous 1 2 3 4 5 Next
Site
Menu 
