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Software: Mecánica Cuántica
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 Programas gratuitos (shareware,freeware y public domain)  Consulte a su distribuidor
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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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CFOUR |
National Science Foundation. |
UNIX |
program
package for performing high-level quantum chemical calculations on atoms and
molecules |
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ACES II, ACESIII |
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 |
Scientific computing & modelling |
Windows, Mac, Linux |
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 |
Semichem, Inc. |
Windows 32 64, XP, Vista, 7, 8, Linux 32 64,
Mac OS 10.5, Suse10(kernel 2.4) |
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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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CP2K |
GNU |
Linux,Windows |
realizar simulaciones atomicas y moleculares de estado
sólido, líquido, molecular y los sistemas biológicos. Proporciona un marco
general para los distintos métodos como, por ejemplo, la teoría del
funcional de la densidad (DFT), usando una mezcla de Gauss y el enfoque de
ondas planas (GPW) y un par de clásicos y los potenciales de muchos cuerpos |
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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 |
Windows, Linux, Mac OSX |
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 |
IBM AIX: AIX 4.3, AIX 5.1
SGI IRIX: 6.5 (IP27, IP35)
Alpha: OSF1 4.0, OSF1 5.1
Mac: Mac OS X (Darwin Kernel Version 7.9.0)
Linux: AMD/Intel i686, Intel Itanium2, x86_64 (AMD Athlon 64 bit/AMD Opteron
64 bit/Intel Xeon 64 bit) |
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. |
Unix/Linux, Windows, Mac OSX, |
Paquete de programas ab initio para
cálculos de estructura electrónica molecular |
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| Hückel 3.1 |
Planet Internet |
Windows |
Cálculos tipo Hückel de orbitales
moleculares con interfase gráfica |
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| HyperChem |
Hypercube, Inc. |
Windows,
Mac, iPhone, iPod, iPad, Linux |
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. |
Windows 32 64, Linux 32 64, Mac, |
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, Linux 32 64,Mac |
Paquete de programas ab initio para
cálculos de estructura electrónica molecular |
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Mopac 7 |
webmo |
Linux, Mac, Windows, |
Cálculos semiempíricos de
mecánica cuántica: MINDO/3, MNDO, AM1, PM3 |
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Mopac 6 |
CCL |
Windows 95 |
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Mopac
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James Stewart |
Windows, Linux, |
Optimize giant molecules up to 15,000 atoms, e.g.
proteins,PM6 parameterization using experimental and ab initio data, More
accurate* heats of formation and geometries, ALL main group elements &
transition metals parameterized, Serious errors from PM3 and AM1 corrected,
Crystals, surfaces & polymers with periodic boundaries, |
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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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AIMPAC |
McMaster University, Canada |
PC |
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. |
Linux, Mac y 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
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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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| Spartan |
Wavefunction, Inc. |
Windows, Mac y Linux |
Modelado molecular: ab initio HF
y MP2, funcionales de la densidad, semiempíricos |
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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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| Vamp
(BIOVIA Materials Studio) |
Oxford Molecular |
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Software para cálculos semiempíricos
de orbitales moleculares. |
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| YAeHMOP
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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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