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MOLPRO is a software package used for accurate ''ab initio'' quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors. The emphasis in the program is on highly accurate computations, with extensive treatment of the electron correlation problem through the multireference configuration interaction, coupled cluster Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used ... and associated methods. Integral-direct local electron correlation methods reduce the increase of the computational cost with molecular size. Accurate ab initio calculations can then be performed for larger molecules. With new explicitly correlated methods the basis set limit can be very closely approached. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coupled Cluster
Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method. The method was initially developed by Fritz Coester and Hermann Kümmel in the 1950s for studying nuclear-physics phenomena, but became more frequently used when in 1966 Jiří Čížek (and later together with Josef Paldus) reformulated the method for electron correlation in atoms and molecules. It is now one of the most prevalent methods in quantum chemistry that includes electronic correlation. CC theory is simply the pert ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
TURBOMOLE
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. It was initially developed by the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe. In 2007, TURBOMOLE GmbH, founded by R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka, and F. Weigend, took over the responsibility for the coordination of the scientific development of TURBOMOLE program, for which the company holds all copy and intellectual property rights. In 2018 David P. Tew joined the TURBOMOLE GmbH. Since 1987, this program is one of the useful tools as it involves in many fields of research including heterogeneous and homogeneous catalysis, organic and inorganic chemistry, spectroscopy as well as biochemistry. This can be illustrated by citation records of Ahlrich's 1989 publication which is more than 6700 times as of 18 July 2020. In the year 2014, the second Turbomole article has been published. The number of citations from both papers indic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
TeraChem
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development. Core features TeraChem is capable of fast ''ab initio'' molecular dynamics and can utilize density functional theory (DFT) methods for ''nanoscale'' biomolecular systems with hundreds of atoms. All the methods used are based on Gaussian orbitals, in order to improve performance on contemporary (2010s) computer hardware. Press coverage * Chemical and Engineering News (C&EN) magazine of the American Chemical Society first mentioned the development of TeraChem in Fall 2008. * Recently, C&EN magazine has a feature article covering molecular modeling on GPU and TeraChem. * According to the recent post at the Nvidia blog, TeraChem has been ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Q-Chem
Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and regular lab workstations to midsize clusters and HPCC, using density functional and wave-function based approaches. It offers an integrated graphical interface and input generator; a large selection of functionals and correlation methods, including methods for electronically excited states and open-shell systems; solvation models; and wave-function analysis tools. In addition to serving the computational chemistry community, Q-Chem also provides a versatile code development platform. History Q-Chem software is maintained and distributed by Q-Chem, Inc., located in Pleasanton, California, USA. It was founded in 1993 as a result of disagreements within the Gaussian company that led to the departure (and subsequent "banning") of John Pople a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
PSI (computational Chemistry)
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and Density functional theory. The program can compute energies, optimize molecular geometries, and compute vibrational frequencies. The major part of the program is written in C++, while Python API is also available, which allows users to perform complex computations or automate tasks easily. Psi4 is the latest release of the program package - it is open source, released as free under the GPL through GitHub. Primary development of Psi4 is currently performed by the research groups of David Sherrill (Georgia Tech), T. Daniel Crawford (Virginia Tech), Francesco Evangelista (Emory University), and Henry F. Schaefer, III (University of Georgia), with substantial contributi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
PQS (chemical)
PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site license. Its strong points are geometry optimization, nuclear magnetic resonance, NMR chemical shift calculations, and large Møller–Plesset perturbation theory, MP2 calculations, and high parallel efficiency on computing clusters. It includes many other capabilities including Density functional theory, the Computational chemistry#Semiempirical methods, semiempirical methods, MINDO/3, MNDO, Austin Model 1, AM1 and PM3 (chemistry), PM3, Molecular mechanics using the SYBYL 5.0 Force field (chemistry), Force Field, the quantum mechanics/molecular mechanics mixed method using the ONIOM method, natural bond orbital (NBO) analysis and COSMO solvation models. Recently, a highly efficient parallel ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
NWChem
NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was 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 Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The early implementation was funded by the EMSL Construction Project. NWChem is currently being redesigned and reimplemented for exascale computing platforms (NWChemEx ). Capabilities * Molecular mechanics * Molecular dynamics * Hartree–Fock (self-consistent field method) * Density functional theory * Time-dependent density functional theory * Post-Hartree–Fock met ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MPQC
MPQC (Massively Parallel Quantum Chemistry) is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: it is open-source, has an object-oriented design, and is created from the beginning as a parallel processing program. It is available in Ubuntu and Debian. MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory. See also * List of quantum chemistry and solid state physics software Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DF ... References External links MPQC Homepage {{Chem ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MOLCAS
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. MOLCAS is developed by scientists to be used by scientists. It is not primarily a commercial product and it is not sold in order to produce a fortune for its owner (the Lund University). Focus in the program is placed on methods for calculating general electronic structures in both ground and excited states. 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). It is also possible, at this level of theory, to optimize geometries for equilibrium and transition states using gradient techniques and to compute force fields and vibrational energies. MOLCAS also contains second order perturbation theory codes CASPT2 and RASPT2. History MOLCAS code has been created at the late 1980s by the group of Prof. Björn O. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gaussian (software)
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc. Standard abilities According to the most recent Gaussian manual, the package can do: *Molecular mechanics **AMBER **Universal force field (UFF) **DREIDING force field *Semi-empirical quantum chemistry method calculations **Austin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GAMESS
GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably: * GAMESS (UK), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * GAMESS (US), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * Firefly (computer program) Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-sp ... or PC GAMESS, an ab initio computational chemistry program based on GAMESS (US) sources Computational chemistry software {{chem-software-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
