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http://www.mpa-garching.mpg.de/~opmolsrv/Curr

Nombre del programa	Distribuidor	Plataforma de uso	Funciones del programa
2D	Center for Scientific Computing, Finland	Unix (Cray, DEC, IBM, SGI, SUN)	Hartree-Fock numérico para moléculas diatómicas
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)	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.
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.
AMPAC Interface to Gaussian	Semichem, Inc.	UNIX	Interpreta salidas de Gaussian
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.
Asp TM	Oxford Molecular	HP-9000, IBM, RS/6000, SGI	Paquete del que se obtienen medidas cuantitativas de similaridad entre dos moléculas basándose en una serie de propiedades físicas. Diseña fármacos mediante comparación de propiedades.
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.
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.
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.
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
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
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)
GAMESS	Gordon Research Group at Iowa University	UNIX, VMS, MVS, VM, IBM RS6000, DEC AXP, Mac, PC	Paquete de programas ab initio para cálculos de estructura electrónica molecular: RHF, ROHF, UHF, GVB, MCSCF con CI y MP2
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
Hückel	SoftShell	Windows 3.1, 95 y NT	Cálculos tipo Hückel de orbitales moleculares
Hückel 3.0	Planet Internet	Windows 3.1/95	Cálculos tipo Hückel de orbitales moleculares con interfase gráfica
HyperChem	Hypercube, Inc.	Windows	Mecánica cuántica con 9 métodos semiempíricos: Extended Hückel, CNDO, INDO, MINDO/3, MNDO, AM1, PM3, ZINDO/1, ZINDO/S
ICONEDiT	Ohio Supercomputer Center - Computational Chemistry Archives	Código fuente en fortran, DOS, Windows 3.1	Extended Hückel
INTERCHEM	Interprobe Chemical Services	SGI, código fuente en fortran y C	Modelado molecular con mecánica cuántica y molecular
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.
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.
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
Mopac 6	Ohio Supercomputer Center - Computational Chemistry Archives	DEC-Alpha, DOS, OS-2, código fuente en fortran	Cálculos semiempíricos de mecánica cuántica: MINDO/3, MNDO, AM1, PM3
Mopac 93	QCPE	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
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
Mulliken V1.01	Oxford Molecular	SGI, IBM,RS/6000	Predicciones de propiedades de compuestos, mecánica de moléculas largas.
OpenMol	OpenMol Consortium	PC	Cálculo de estructura y propiedades electrónicas de moléculas
Polyrate 7.9.1.	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)
pdm97	University of Louisville	Código fuente en fortran77	Least-Squares Fitting of the Molecular Electrostatic Potential With Net Atomic Charges and/or Multipoles
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.
PROMETHEUS	Ruhr-University Bochum	Win 3.11/95/NT	This program is designed to handle normal coordinate analysis for practical use, to identify similar molecules and to assign wave numbers to vibrations.
Pro-Series	Oxford Molecular	SGI, IBM	Varios programas para modelado molecular para diferentes sistemas
Q-Chem	Q-Chem, Inc.	Cray (J90, C90, T90), SGI (Indy, O2, Indigo2, Onyx, Challenge), IBM (RS/6000), DEC (Alpha), UNIX	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.
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.
Spartan	Wavefunction, Inc.	SGI, IBM RS/6000, DEC Alpha, HP 700 Series, Mac, PC	Modelado molecular: ab initio HF y MP2, funcionales de la densidad, semiempíricos
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.
Tsar	Oxford Molecular	SGI, HP9000, IBM, RS/6000	Hoja de cálculo con capacidad estadística y funciones de base de datos
UniChem 3.0	Cray Research, Inc.	Cray, SGI	Paquete de programas para modelado molecular con interfase gráfica para programas de mecánica cuántica
Vamp V5.5	Oxford Molecular	SGI, HP 9000, IBM, RS/6000	Software para cálculos semiempíricos de orbitales moleculares.
YAeHMOP 1.2	Cornell	HP 700 (HPUX > 9.0), IBM RS/6000 (AIX > 3.2) y código fuente en fortran y C	Yet Another extended Hückel Molecular Orbital Package: Paquete de programas para cálculos extended Hückel y visualización de los resultados.