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[1] [2] For example, the Gibbs free energy of a compound in the area of thermochemistry is often quantified in units of kilojoules per mole (symbol: kJ·mol −1 or kJ/mol), with 1 kilojoule = 1000 joules. [3] Physical quantities measured in J·mol −1 usually describe quantities of energy transferred during phase transformations or chemical ...
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).
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 (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
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-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as ...
The Calculator in non-LTSC editions of Windows 10 is a Universal Windows Platform app. In contrast, Windows 10 LTSC (which does not include universal Windows apps) includes the traditional calculator, but which is now named win32calc.exe. Both calculators provide the features of the traditional calculator included with Windows 7 and Windows 8.x ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.
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.
Q-Chem software is maintained and distributed by Q-Chem, Inc., [6] 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 and a number of his students and postdocs (see Gaussian License Controversy [7]).