Chemistry Source Code Fortran Languages

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.

Top: Computers: Programming: Languages: Fortran: Source Code: Chemistry

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DelPhi - Computes numerical solutions to the Poisson-Boltzmann equation (both fortran linear and chemistry nonlinear form) for molecules of arbitrary fortran shape and charge distribution.
Angular Momentum Coupling Coefficients - Fortran 90 code by Paul Stevenson.
Projector Augmented Wave (PAW) - The program atompaw generates projector and basis functions fortran which are fortran needed for performing electronic structure calculations fortran based on the projector fortran augmented wave (PAW) method. fortran The pwpaw code is a plane fortran wave implementation fortran of the PAW method developed by
Computational Chemistry List: Fortran codes - Archive of Fortran codes.
FORTRAN Programs for the Simulation of Electrochemical Systems - By John Newman.
TINKER Molecular Modeling Package - Complete and general package for molecular mechanics and source code dynamics, with some special features for biopolymers.
Quantum Chemistry - Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic fortran impulsive dissociation model, Huckel orbital theory, calculation of gas-kinetic collision fortran rate coefficients, and Monte Carlo quasiclassical trajectory simulation.
Quantum Mechanics in Chemistry - Fortran code and documentation from the textbook by fortran Jack Simons chemistry and Jeff Nichols.
FSatom - Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Molecular Dynamics/Force Fields, Tight binding, Quantum Chemistry: Hartree Fock/MP/CC/CI, Density Functional Pseudopotential/Pseudoprojector generators, Qu
GDMA - Fortran 90 program by Andy Stone to carry chemistry out Distributed source code Multipole Analysis of wavefunctions calculated by chemistry the Gaussian system of source code programs, using the formatted chemistry checkpoint files that they produce. The source code result is chemistry a set of multipole moments at sites defined
PHASES - Package of Fortran 77 programs to compute phase angles for chemistry diffraction data from macromolecular crystals.
Potential Energy Surfaces - By the research group of Professor George Schatz.
Graphatom - Fortran 90 program by Natalie Holzwarth to calculate source code the electronic energy and density for an atom source code using density functional theory. For a specified atomic source code configuration, the optimal electronic wavefunctions are calculated numerically. source code Designed for student
Combustion Simulation - Links to MECHMOD, software aid to the development source code of reaction mechanisms, and KINAL/KINALC, programs for the source code simulation and analysis of general mass action kinetics source code reaction mechanisms.
NWChem - Computes the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations.
Dalton Quantum Chemistry Program - Calculates molecular properties with SCF, MP2, MCSCF or fortran CC wave functions. The strengths of the program fortran are mainly in the areas of magnetic and fortran (frequency-dependent) electric properties, and for studies of molecular fortran potential energy surfaces, both for sta
Assisted Model Building with Energy Refinement (AMBER) - Package of molecular simulation programs in Fortran 77 source code and C, distributed subject to a licensing agreement.
Simple Hartree-Fock example - By Paul Stevenson, in Fortran 90.
Natural Bond Orbital (NBO) - Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]
WIEN 2k - Fortran 90 code to perform electronic structure calculations source code of solids using density functional theory (DFT). It source code is based on the full-potential (linearized) augmented plane-wave source code ((L)APW) + local orbitals (lo) method, among the source code most accurate schemes for ba
Computational Chemistry - ICON-EDiT is a program package that performs extended-Hückel molecular orbital and oscillator strength calculations on molecules. The complete program package can be downloaded, along with examples and a manual. BICON-CEDiT performs extended-Hückel crys
Dirac - Fortran (and a bit of C) code for source code relativistic source code molecular calculations based on the Dirac-Coulomb Hamiltonian. source code Free for source code academic use.
General Atomic and Molecular Electronic Structure System (GAMESS) - General ab-initio quantum chemistry package.
WavePacket - Fortran 90 program by Burkhard Schmidt and collaborators chemistry to study quantum-mechanical and quantum-classical wavepacket propagation.
MOLPRO - Ab-initio Fortran 90 programs for molecular electronic structure fortran calculations, designed fortran and maintained by H.-J. Werner and fortran P. J. Knowles.
Gaussian 03 - Predicts the energies, molecular structures, and vibrational frequencies source code of fortran molecular systems, along with numerous molecular properties source code derived from fortran these basic computation types. It can source code be used to fortran study molecules and reactions under source code a wide range of fortran condi
Tonto - Free package for doing theoretical chemistry calculations. Fortran 95 source source code files and the "foo" files used to generate them are source code provided. Foo is an object-oriented language created by the authors source code of the package.
Oak Ridge Thermal Ellipsoid Plot (ORTEP) - Fortran 77 program for drawing crystal structure illustrations. chemistry Ball-and-stick type source code illustrations of a quality suitable for chemistry publication are produced with source code either spheres or thermal-motion chemistry probability ellipsoids, derived from anisotropic temperature source code factor
Fast Newton-Raphson Torsion Angle Minimizer (FANTOM) - Calculates low-energy conformations of polypeptides and proteins, compatible chemistry with distance source code and dihedral angle constraints obtained typically chemistry from NMR experiments. Free source code for academics.

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