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Nombre del programa
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Distribuidor
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Plataforma de uso
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Funciones del programa
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| 2D |
Center for Scientific Computing, Finland |
Unix (Cray, DEC, IBM, SGI, SUN), Linux |
Hartree-Fock numérico para moléculas
diatómicas |
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ACES II |
University of Florida, Institute for Theory
and Computation in Molecular and Material Sciences |
Sun (Solaris, SUN/OS), IBM RS6000 (AIX),
Cray C90, J90 and YMP (Unicos), DEC Alpha (Digital Unix), SGI (IRIX 6.1),
Fujitsu VP2200, NEC SX-4 (Super-UX), HP (HP-UX)Linux,Windows. |
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. |
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| ADF |
Vrije Universiteit, Amsterdam |
Código fuente, CRAY c90, j90 (UNICOS),
CONVEX, DEC-Alpha (OSF1), HP (HP-UX), IBM rs6000, SP1, SP2 (AIX), SGI (IRIX,
IRIX64), SUN (SUNOS, Solaris) |
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. |
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| AMPAC
Interface to Gaussian |
Semichem, Inc. |
Microsoft Windows,
HP/Compaq Tru64 UNIX,
Sun Solaris,
SGI IRIX ,
Linux x86 ,
Linux ia64 ,
IBM AIX,
HP/UX PA-RISC,
HP/UX ia64,
Apple OSX, |
Interpreta salidas de Gaussian |
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| AMSOL |
QCPE |
UNIX |
Programa de mecánica cuántica
semiempírica que incluye los hamiltonianos de MINDO/3, MNDO, AM1 y
PM3; los modelos de carga CM1A y CM1P para calcular cargas atómicas
parciales; los modelos de solvatación SM1 - SM3.1 para calcular las
energías libres de solvatación en agua; y el modelo de solvatación
SM4 para calcular las energías libres de solvatación en alcanos.
La optimización de geometría se puede hacer tanto en fase gaseosa
como en solución. |
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CACAO (Computer Aided Composition of Atomic
Orbitals)
ftp: ftp.area.fi.cnr.it
login: anonymous
passwd: su_e-mail
cd /pub/issecc/cacao |
Drs. Carlo Mealli and Davide M. Proserpio |
PC |
Cálculos Extended Hückel con
resultados gráficos. Analiza varios juegos de datos de diferentes
cálculos de EH. |
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| CNDO/INDO |
QCPE |
Código fuente (hay que compilar) |
While the CNDO and INDO approximations may
not be especially sophisticated by today's standards they are not misleading
as regards chemistry. There is a lot of chemistry contained in these approximations
and many people can gain useful insights into experimental work in which
they may be involved. |
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| COLUMBUS |
Institute for Theoretical Chemistry and
Radiation Chemistry University of Vienna |
IBM/RS6000, SGI IRIX, DEC Alpha, LINUX PCs,
CRAY T3E, HP 9000, SUN SOLARIS |
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. |
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| Dalton |
Universidad de Oslo, Noruega |
SGI, Convex, IBM-AIX RISC-6000, IBM-SP2,
IBM power-PC's, Cray X-MP/Y-MP/C90/J90, Cray-T3D, Intel Paragon, DEC-Alpha,
HP, Sun |
Programa de mecánica cuántica
para el cálculo de propiedades moleculares con funciones de onda SCF,
MCSCF y Coupled-Cluster |
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|
DeFT: a Gaussian Density Functional
Program |
Alain St-Amant |
Pentium running under Linux to a Cray T3E
running over several processors |
DeFT, version 2.2, is now available for
downloading |
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| deMon |
deMon Europe |
Convex C class; Cray C90 class; Digital
Alpha; HP 700; IBM R6000; IBM SP2; NEC SX; SGI. |
Optimization of structures, vibrational
spectra, Raman spectra, EPR Spectra, NMR Spectra, Core and valence ionization
potentials (XPS, UPS) |
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| GAMESS |
Gordon Research Group at Iowa University |
OS X, Windows o Linux |
Paquete de programas ab initio para
cálculos de estructura electrónica molecular: RHF, ROHF, UHF,
GVB, MCSCF con CI y MP2 |
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| Gaussian |
Gaussian, Inc. |
DEC Alpha, Convex C-Series and SPP, Cray,
Fujitsu VP, HP-700, IBM RS/6000, Kubota Titan, NEC, SGI, Sun, Windows 3.1
y Windows 95 |
Paquete de programas ab initio para
cálculos de estructura electrónica molecular |
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| Hückel 3.1 |
Planet Internet |
Windows 3.1/95 |
Cálculos tipo Hückel de orbitales
moleculares con interfase gráfica |
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| HyperChem |
Hypercube, Inc. |
Windows |
Mecánica cuántica con 9 métodos
semiempíricos: Extended Hückel, CNDO, INDO, MINDO/3, MNDO, AM1,
PM3, ZINDO/1, ZINDO/S |
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INTERCHEM |
Interprobe Chemical Services |
SGI, código fuente en fortran y C |
Modelado molecular con mecánica cuántica
y molecular |
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Jaguar |
Schrödinger, Inc. |
SGI, HP, DEC, IBM, Cray, and PC Linux |
Ab initio electronic structure software
package combining pseudospectral methods to calculate two-electron integrals
and correlation techniques that are local allowing the HF, DFT, MP2, GVB,
and GVB-RCI methods to scale better than N3
(where N is the basis set size). Therefore, Jaguar can treat fairly large
systems, such as oligomers, catalysts, metal clusters, large dye molecules,
or molecular clusters, with accuracy that allows predictive capability.
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| MOLDEN |
CAOS/CAMM Center the Netherlands |
SGI, DEC, IBM/RS6000, Linux, Vax/VMX, OpenVMS,
Windows NT |
Es un programa que despliega densidades
moleculares calculados desde paquetes Ab Initio como GAMMES-UK, GAMME-US,
y GAUSSIAN, además de paquetes semi-empíricos como Mopac/Ampac. |
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| MOLPRO |
University of Birmingham |
Cray (C90, Unicos 8.0), IBM RS6000, HP(800
series), SGI, DEC, SUN, Convex, Fujitsu, NEC SX |
Paquete de programas ab initio para
cálculos de estructura electrónica molecular |
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Mopac 7 |
webmo |
red-hat 6,7 |
Cálculos semiempíricos de
mecánica cuántica: MINDO/3, MNDO, AM1, PM3 |
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Mopac 6 |
CCL |
Windows 95 |
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| Mopac
|
CAChe, Fujitsu |
SUN, porteable a HP, SGI ONYX (IRIX 6.1),
IBM (AIX 4.1) y DEC Alpha (con modificación al Makefile y a las funciones
de fecha y hora; la compilación para SGI requiere la opción
-static) |
Cálculos semiempíricos de
mecánica cuántica: MINDO/3, MNDO, AM1, PM3 |
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MOZYME |
James J.P. Stewart |
Código fuente en FORTRAN |
MOZYME es un programa para hacer cálculos
semiempíricos de sistemas grandes. El método de MOZYME es similar
a MOPAC |
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|
Mulliken
|
Oxford Molecular |
SGI, IBM,RS/6000 |
Predicciones de propiedades de compuestos,
mecánica de moléculas largas. |
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| OpenMol |
OpenMol Consortium |
PC |
Cálculo de estructura y propiedades
electrónicas de moléculas |
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| Polyrate |
QCPE |
Cray C90 (UNICOS 8.03), IBM RS/6000 MODELS
550 and 590 (AIX 4.1), and Silicon Graphics Indigo - 2 R10000 (IRIX
6.2) |
POLYRATE: es un programa para calcular el
tipo de reacciones químicas de especies poliatómicas (y además
átomos y diátomos como casos especiales) |
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| pdm97 |
University of Louisville |
Código fuente en fortran77 |
Least-Squares Fitting of the Molecular Electrostatic
Potential With Net Atomic Charges and/or Multipoles |
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PROAIM |
McMaster University, Canada |
IBM RS6000/AIX |
This program determines properties of atoms
in molecules from ab-initio molecular wavefunctions. This is done by integrating
corresponding property densities over the atomic basins, the boundaries of
which are surfaces having local zero-flux of the gradient of the electron
density. |
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| Q-Chem |
Q-Chem, Inc. |
Cray (J90, C90, T90), SGI (Indy, O2, Indigo2,
Onyx, Challenge), IBM (RS/6000), DEC (Alpha), UNIX,windows. |
An integrated ab initio quantum chemistry
software package, Q-Chem will allow researchers to quickly and accurately
analyze molecules of several hundred. HF; Local and Gradient-Corrected DFT;
Hybrid HF-DFT; CFMM; MP2; CIS, XCIS and CIS(D) for excited states; COLD
PRISM for Two-Electron Integrals atoms. |
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| Quantum Fog
|
Artiste |
MacOS X (10.2 or later) It's a MachO
application. Not Universal Binary yet. Should run on PPC and Intel(via Rosetta) |
Quantum Fog can be used as:
A teaching tool. Students
embarking on their first Quantum Mechanics course will find that Quantum Fog
greatly improves their understanding of the subject. Quantum Mechanics
teachers will find Quantum Fog a very effective tool for explaining
measurement theory.
A research tool. Despite its apparent simplicity,
Quantum Fog is a flexible, powerful, sophisticated program. Even advanced
researchers will find it useful. |
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| RPAC
11.0 |
Dr. Aa. E. Hansen |
Código fuente |
Program RPAC is a post-SCF package that
computes electronic excitation and response properties in first-order (RPA/CHF)
and second-order (SOPPA/SOLO) linear response theory. Electronic excitation
properties include transition energies, oscillator and rotatory strengths,
rotatory strength tensors, transition densities and excitation charge
rearrangements. Electronic ground state response properties include nuclear
magnetic shielding tensors, atomic polar and axial tensors for vibrational
circular dichroism (CHF level only), and static and dynamic dipole polarizabilities.
It provides analyses in molecular structural terms (not implemented for
rotatory strength tensors) and output for graphic displays. |
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| Spartan |
Wavefunction, Inc. |
Unix/Linux, Windows, SGI, IBM RS/6000, DEC
Alpha, HP 700 Series, Mac, PC |
Modelado molecular: ab initio HF
y MP2, funcionales de la densidad, semiempíricos |
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| Student
Huckel Molecular Orbital Calculator |
Ajit J. Thakkar, Chemistry Department, University
of New Brunswick |
PC |
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. |
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| Tsar |
Oxford Molecular |
SGI, HP9000, IBM, RS/6000 |
Hoja de cálculo con capacidad estadística
y funciones de base de datos |
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|
TURBOMOLE GMBH |
Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and
at the Forschungszentrum Karlsruhe. |
Unix |
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UniChem
3.0 |
Cray Research, Inc. |
Cray, SGI |
Paquete de programas para modelado molecular
con interfase gráfica para programas de mecánica cuántica |
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| Vamp V5.5 |
Oxford Molecular |
SGI, HP 9000, IBM, RS/6000 |
Software para cálculos semiempíricos
de orbitales moleculares. |
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| YAeHMOP
|
Cornell |
HP 700 (HPUX > 9.0), IBM RS/6000 (AIX
> 3.2) y código fuente en fortran y C, Linux, Unix, Windows. |
Yet Another extended Hückel Molecular
Orbital Package: Paquete de programas para cálculos extended Hückel
y visualización de los resultados. |
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