| QUANTUM CHEMISTRY |
| RACS |
Coupled Cluster and Many Body Perturbation Theory methods. |
| AMICA |
Accurately solving the electronic Schrödinger equation of small atoms and molecules using (explicitly correlated) r 12 -MR-ACPF. |
| CACPAC |
CADPAC is a general ab initio quantum chemistry package. It can perform SCF, Moller-Plesset and Density Functional Theory calculations. |
| COLUMBUS |
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. |
| CRUNCH |
CRUNCH programs are designed for ab initio valence bond calculations as well as RHF, ROHF, MCSCF, and MOCI treatments of molecular systems. |
| DALTON |
A molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Dalton 2.0 was released on March 4, 2005. |
| JAGUAR |
Jaguar is a high-performance ab initio package for both gas and solution phase simulations.
A commercial package. |
| QSITE |
QSite is a new mixed mode QM/MM program for highly accurate energy calculations of protein-ligand interactions in the active site. A commercial package. |
| GAMESS-UK |
GAMESS-UK is a 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.
A commercial package. |
| GAMESS-US |
GAMESS-US is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. |
| MOLCAS |
The basic philosophy behind Molcas is 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.
The key feature of MOLCAS is the multiconfigurational approach. MOLCAS contains codes for general and effective multiconfigurational SCF calculations at the Complete Active Space (CASSCF) level, but also employing more restricted MCSCF wave functions (RASSCF). |
| MOLPRO |
The emphasis of Molpro 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.
A commercial package. |
| MPQC |
Written in C++, The Massively Parallel Quantum Chemistry program computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. |
| NWCHEM |
NWChem provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. It also can perform classical molecular dynamics and free energy simulations or mixes to give quantum-mechanics and molecular-mechanics simulations. It is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. |
| PQS |
Parallel Quantum Solutions provides PQS software which is preinstalled on the QuantumCube TM computers. The software is particularly efficient for MP2 single-point energies, SCF and DFT geometry optimization, vibrational frequencies and NMR chemical shifts. |
| PSI |
A quantum chemistry program package which is capable of evaluating SCF, MCSCF, CI, CCSD, and CCSD(T) energies and analytical gradients using expansions over Gaussian type basis functions. |
| PSI3 |
The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. The package's current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models. |
| PC GAMESS |
PC GAMESS based on the GAMESS-US program is an ab initio and DFT computational chemistry program developed to offer high performance on Intel-compatible x86, AMD64, and EM64T processors. |
| Q-CHEM |
Q-Chem 2.1 is capable of performing first principles calculations on both the ground and excited states of molecules.
A commercial package. |
| SPARTAN |
Spartan applies molecular mechanics and quantum chemical calculations. Spartan provides pharmaceutical and biotechnology organizations with key data supporting target identification and validation, lead selection
and optimization, and process development. |
| TURBOMOLE |
Turbomole includes a series of programs to compute and analyze the electronic structure of molecules by quantum chemistry procedures, such as HF, MP2, or DFT. |
| 2D |
A Numerical Hartree-Fock Program for Diatomic Molecules |
| CRYSTAL |
CRYSTAL computes the electronic structure of periodic materials within Hartree Fock, density functional or various hybrid approximations. The code may be used to perform consistent studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids. |
| MOLFDIR |
The MOLFDIR code is a quantum chemistry code for molecular Fock-Dirac many-electron calculations and correlation calculations to account for electron correlation. |
| HUCKEL |
Huckel calculates the energy levels and molecular orbitals of a molecule using Hückel theory. |
| YAeHMOP |
A package of programs for performing extended Hückel calculations and visualizing the results.
|
| CP2K |
CP2K performs atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. |
| EStCoMPP |
The EStCoMPP is a first-principles, self-consistent, density functional theory based, pseudopotential program to investigate the electronic properties, the electronic structure and atomic structure of mainly semiconductor bulk materials, heterostructures, surfaces and defects on surfaces. |
| CACAO |
CACAO (Computer Aided Composition of Atomic Orbitals) is a package of electronic structure programs for the calculation and analysis of molecular orbitals. |
| SHMO |
SHMO is an interactive program to perform electronic structure calculations within the "Simple Huckel Molecular Orbital" approximations. |
| ABINIT |
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. |
| ADF |
The Amsterdam Density Functional consists of (1) the molecular ADF which performs geometry optimizations, transition states, and reaction paths or studies molecular properties...; and (2) the periodic structure program BAND which performs electronic structure calculation based on Density Functional Theory.
A commercial package. |
| CASTEP |
Castep is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules. Castep can give information about total energies, forces and stresses on an atomic system, as well as calculating optimum geometries, band structures, optical spectra and much more. It can also perform molecular dynamics simulations. A commercial package. |
| CPMD |
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. |
| DACAPO |
Dacapo is a total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials. Comply with the ASE interfaces. |
| DEFT |
DeFT is a linear combination of Gaussian type orbitals density functional (LCGTO-DF) program. |
| DEMON |
The deMon2K program allows performing DFT calculations on large systems including transition metals with precision in a relatively short time. |
| DGAUSS |
DGauss is a high-accuracy, high-performance computational chemistry package that uses density functional theory to predict molecular structures, properties and energetics. Commercial package. |
| PHI98md |
FHI98md is an efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals. |
| OCTOPUS |
OCTOPUS performs quantum – mechanical calculations within the Density Functional Theory. When doing simulation in time, it uses time-dependent DFT. |
| PWscf |
Plane-Wave Self-Consistent Field is a set of programs for electronic structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using a Plane-Wave basis set and pseudopotentials. |
| SIESTA |
Spanish Initiative for Electronic Simulations with Thousands of Atoms is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. It uses the standard Kohn-Sham selfconsistent density functional method in the local density (LDA-LSD) or generalized gradient (GGA) approximations. http://dcwww.camp.dtu.dk/campos/ASE/calculators/SIESTA/SIESTA.html
SIESTA is included in ASE interface. |
| VASP |
VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. |
| WIEN2k |
The program package WIEN2k allows performing electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) and local orbitals (lo) method, one among the most accurate schemes for band structure calculations.
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| DMOL |
DMol is a density functional theory (DFT) quantum mechanical code for research in the chemicals and pharmaceutical industries. |
| ASW |
http://www.physik.uni-augsburg.de/%7Eeyert/aswhome.shtml |
| GridPAW |
GridPAW is a grid-based real-space implementation of Density Functional Theory (DFT) using the Projector Augmented Wave (PAW) method. Comply with ASE interface. |
| FHI98md |
A density-functional theory program package employing pseudopotentials and a plane-waves basis set. |
| CAMP |
CAMP Atami is a program for an ab initio molecular dynamics, employing the algorithm suggested by R, Car and M Parrinello. |
| ENDyne |
ENDyne is an application that implements the Electron Nuclear Dynamics ( END ) theory for studying the interaction between molecular geometry and electronic structure in a time-dependent and self-consistent way. |
| QuantuMagiC |
QuantuMagiC is a FORTRAN program based upon the quantum Monte Carlo method for solving the electronic, non-relativistic, clamped-nuclei Schrodinger equation. |
| TBMD |
http://cst-www.nrl.navy.mil/bind/dodtb/ |