Search results
Results From The WOW.Com Content Network
Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been ...
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 Hartree–Fock electronic wave function is then the Slater determinant constructed from these orbitals. Following the basic postulates of quantum mechanics, the Hartree–Fock wave function can then be used to compute any desired chemical or physical property within the framework of the Hartree–Fock method and the approximations employed.
GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF).
It is capable of calculating various molecular properties using the Hartree–Fock, MP2, density functional theory, configuration interaction and coupled cluster electronic structure theories. Dirac is one of the most successful general-purpose quantum chemistry packages that provides accurate description of relativistic effects in molecules ...
Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. [2] The Dalton suite is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF and coupled cluster theories.
Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License. [3] The program has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools.
Q-Chem can perform a number of general quantum chemistry calculations, such as Hartree–Fock, density functional theory (DFT) including time-dependent DFT (), Møller–Plesset perturbation theory (MP2), coupled cluster (CC), equation-of-motion coupled-cluster (EOM-CC), [10] [11] [12] configuration interaction (CI), algebraic diagrammatic construction (ADC), and other advanced electronic ...