Structural Biology Software Database
Structural Biology Software Database

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Category: Quantum Chemistry Calculation (19 entries)

Programs for ab initio or semi-empirical calculation of electronic structure.

ADF (Amsterdam Density Functional program)

ADF is the Amsterdam Density Functional program system for high-quality computational chemistry research. The two main programs are ADF, for molecules, and BAND for periodic structures: polymers, slabs, and crystals. Several smaller utility and property programs are available for pre- and post-processing data of the main calculations.
View Application Entry for ADF (Amsterdam Density Functional program)


AllChem is an ab-initio LCGTO-DFT program based on the Kohn-Sham method. It is currently available for IRIX, IRIX64, AIX, HP-UX and Linux.
View Application Entry for AllChem


AMPAC is a fully-featured semiempirical quantum mechanical program. It also includes a grahical user interface (GUI) that builds molecules and offers full visualization of results.
View Application Entry for AMPAC


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.
View Application Entry for COLUMBUS

EHT (Extended Huckel Theory program)

EHT (Extended Huckel Theory) program originates from FORTICON8 (QCPE 517). The EHT program explained here is a version which was modified by Dan Severance. This version performs extended Huckel MO calculations and generates input files for the PSI88 package which is used to plot molecular orbitals.
View Application Entry for EHT (Extended Huckel Theory program)

GAMESS-UK (General Atomic and Molecular Electronic Structure System)

GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. The program is derived from the original GAMESS code, obtained from Michel Dupuis in 1981 (then at the National Resource for Computational Chemistry, NRCC), and has been extensively modified and enhanced over the past decade. This work has included contributions from numerous authors (see footnote), and has been conducted largely at the CCLRC Daresbury Laboratory, under the auspices of the UKs Collaborative Computational Project No. 1 (CCP1). Other major sources that have assisted in the on-going development and support of the program include various academic funding agencies in the Netherlands, and ICI plc.
View Application Entry for GAMESS-UK (General Atomic and Molecular Electronic Structure System)

GAMESS-US (The General Atomic and Molecular Electronic Structure System)

GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware. A site license for GAMESS is available at no cost to both academic and industrial users. GAMESS runs on nearly all computer systems, workstations or mainframes, scalar or parallel.
View Application Entry for GAMESS-US (The General Atomic and Molecular Electronic Structure System)

Gaussian 98

Gaussian 98 is an commercial electronic structure programs designed to model a broad range of molecular systems under a variety of conditions. It performs its computations starting from the basic laws of quantum mechanics. It is used to study molecules and reactions of definite or potential interest, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates, transition structures, etc. It can predict energies, molecular structures, vibrational frequencies-along with the numerous molecular properties that are derived from these three basic computation types-for systems in the gas phase and in solution. Gaussian 98 can model them in both their ground state and excited states. It is available for Unix, Windows95/98/2000/NT computers.
View Application Entry for Gaussian 98

Isoeff (Isotope effects toolkit)

Isoeff is a suite of programs for calculations of kinetic or equilibrium isotope effects using results of major quantum mechanical packages.
View Application Entry for Isoeff (Isotope effects toolkit)


Jaguar is an extremely fast ab initio electronic structure software package that provides chemical accuracy for realistic systems in reasonable time. Jaguar is much more accurate than semiempirical methods and is much faster than other ab initio methods. It is commercially available for unix workstations.
View Application Entry for Jaguar


MOLCAS is a quantum chemistry software. MOLCAS is made to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states.
View Application Entry for MOLCAS


MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, written and maintained by H. J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs. The heart of the program consists of the multiconfiguration SCF, multireference CI, and coupled-cluster routines, and these are accompanied by a full set of supporting features. It is commercially available for unix workstations.
View Application Entry for MOLPRO


MOPAC is a commercial general-purpose semiempirical quantum mechanics package for the study of chemical properties and reactions in gas, solution or solid-state. MOPAC is used to directly predict numerous chemical and physical properties such as Gibbs free energies, activation energies, reaction paths, dipole moments, non-linear optical properties and infrared spectra, etc. It is also used as the basis of quantitative structure-property (or activity) relationships, to predict a wide variety of biological and other properties including, carcinogenicity, vapor pressure, water solubility, and reaction rates, etc. The patented MOZYME algorithms in MOPAC 2000 allow calculations that used to take days or weeks on a supercomputer, to be performed in just minutes on a Pentium-based personal computer. The electronic properties of systems with thousands of atoms, including proteins, polymers, semiconductors and crystals, can now be calculated in just minutes or hours. MOPAC includes the semiempirical Hamiltonians, MNDO, MINDO/3, AM1, PM3 and MNDO-d. These methods have been calibrated using experimental data for thermodynamic properties such as heats of formation. MOPAC is the most widely distributed semiempirical quantum mechanics program in use throughout the world, with over 50,000 licensed copies. It has been developed over the past 15 years under the direction of Dr. J. J. P. Stewart. The latest version, MOPAC 2000, is fully supported and runs on a wide variety of platforms. Unix versions of Mopac 2000 include XMO V4.0, a visualizer of molecules and molecular orbitals. Mopac 2000 on Windows interfaces with several different packages, including WinMopac and CAChe.
View Application Entry for MOPAC


NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the High-performance Computational Chemistry group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project. The suite utilizes parallel-programming tools developed by PNNL staff. Most of the tool and scalable algorithm development has been funded by the High Performance Computing and Communications Initiative (HPCCI) grand-challenge software program and the DOE-2000 ACTS Tools project. Tools used in NWChem include Global Array Library Memory Allocator ARMCI PEIGS FFT3D Chemio TCGMSG and/or MPI
View Application Entry for NWChem


OpenMol is an integrated program for electronic structure and property calculations of molecules. User guidance, the evaluation and interpretation of results and computer based learning are the three unique features of OpenMol that distinguish it from all other programs in the field. The concept of OpenMol is based on the fundamental ideas of two software concepts, the (rule based) expert system and the abstract data type model. These together lead to the syntheses of knowledge engineering and numerical data processing and give birth to intelligent software. The rigorous use of these concepts has led to a more fexible program, which is easier for a novice to use but also, through the possibility of rapid prototyping and symbolic manipulation, for an expert to exploit as an important working tool. Abstract data types are at the core of object-oriented technology, allowing for flexibility but preserving the efficiency of numerical operations.
View Application Entry for OpenMol


PC GAMESS is the high performance functionally extended Intel specific implementation of the GAMESS (US) program with Win32, OS/2, and Linux support.
View Application Entry for PC GAMESS


Spartan is a commercial molecular modeling package that specializes in electronic structure calculations, including ab initio, density functional theory, semi-empirical, molecular mechanics, similarity analysis, conformational analysis, and property calculations including QSAR. The package has a graphical interface. It is available on Unix or Windows 95/98/NT or Power Macintosh computers.
View Application Entry for Spartan


Titan is a commercial molecular modeling package that specializes in electronic structure calculations. It combines versatile of Spartan from Wavefunction ( , easy-to-use interface with fast, computational algorithms from Jaguar of Schrödinger (
View Application Entry for Titan


VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.
View Application Entry for VASP

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