| Programa |
Distribuidor |
Função do Programa |
Aquisição |
| 2D |
Center for
Scientific Computing, Finland |
Hartree-Fock numérico para moléculas diatômicas |
Gratuito |
| ACES II |
University of Florida,
Institute for Theory and Computation in Molecular and Material Sciences |
Advanced Concepts in Electronic Structure: ACES II was
written and is maintained in Rod Bartlett's research group. It implements the Coupled
Cluster and Many Body Perturbation Theory methods that were developed over many years by
Bartlett and his collaborators. |
Gratuito para acadêmicos |
| ADF |
Vrije
Universiteit, Amsterdam |
ADF is the Amsterdam Density Functional program system for
electronic structure calculations. The two main programs are ADF (for molecules) and
ADF-BAND - or shortly BAND - for periodic structures: polymers, slabs, crystals. |
Consultar o Distribuidor |
| GAMESS |
Gordon
Research Group at Iowa University |
Pacote de programas ab initio para cálculos de estrutura
electrônica molecular: RHF, ROHF, UHF, GVB, MCSCF com CI y MP2 |
Consultar o Distribuidor |
| Gaussian |
Gaussian, Inc. |
Pacote de programas ab initio para cálculos de estrutura
electrônica molecular |
Consultar o Distribuidor |
| Hückel |
SoftShell |
Cálculos tipo Hückel de orbitais moleculares |
Gratuito |
| Hückel
3.0 |
Planet
Internet |
Cálculos tipo Hückel de orbitais moleculares com
interface gráfica |
Gratuito |
| HyperChem |
Hypercube, Inc. |
Mecânica quântica com 9 métodos semiempíricos: Extended
Hückel, CNDO, INDO, MINDO/3, MNDO, AM1, PM3, ZINDO/1, ZINDO/S |
Consultar o Distribuidor |
| ICONEDiT |
Ohio
Supercomputer Center - Computational Chemistry Archives |
Extended Hückel |
Gratuito |
| MOLDEN |
CAOS/CAMM Center the
Netherlands |
É um programa que mostra densidades moleculares calculados
tanto de pacotes Ab Initio como GAMMES-UK, GAMME-US, y GAUSSIAN, além de pacotes
semi-empíricos como Mopac/Ampac. |
Gratuito |
| MOLPRO |
University of
Birmingham |
Pacote de programas ab initio para cálculos de estrutura
electrônica molecular |
Consultar o Distribuidor |
| Mopac
6 |
Ohio
Supercomputer Center - Computational Chemistry Archives |
Cálculos semiempíricos de mecânica quântica: MINDO/3,
MNDO, AM1, PM3 |
Gratuito |
| OpenMol |
OpenMol
Consortium |
Cálculo de estrutura e propriedades eletrônicas de
moléculas |
Consultar o Distribuidor |
| pdm97 |
University
of Louisville |
Least-Squares Fitting of the Molecular Electrostatic
Potential With Net Atomic Charges and/or Multipoles |
Consultar o Distribuidor |
| PROMETHEUS |
Ruhr-University Bochum |
This program is designed to handle normal coordinate
analysis for practical use, to identify similar molecules and to assign wave numbers to
vibrations. |
Gratuito para acadêmicos |
| Spartan |
Wavefunction,
Inc. |
Modelagem molecular: ab initio HF e MP2 |
Consultar o Distribuidor |
| Student Huckel
Molecular Orbital Calculator |
Ajit J. Thakkar,
Chemistry Department, University of New Brunswick |
HMO performs Huckel theory calculations on planar
conjugated hydrocarbons. Undergraduate students find HMO easy to learn and use. HMO
accepts input interactively with helpful suggestions. It traps and diagnoses common
student input errors. HMO calculates molecular orbital coefficients and energies,
pi-electron populations (densities), bond orders, bond lengths, free valences and self
polarizabilities. Basic information on use of reactivity indices is presented. HMO
requires less than 120KB of free memory. |
Gratuito |