Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger...

ab initio methods by solving the Schrödinger equation over all particles. Likewise in chemistry, this refers to ab initio quantum chemistry methods....

also refer to: Ab Initio (company), an ETL Tool Software Company in the field of Data Warehousing. Ab initio quantum chemistry methods Marriages annulled...

These empirical methods were replaced in the 1960s by semi-empirical methods such as CNDO. In the early 1970s, efficient ab initio computer programs...

The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations...

Quantum chemistry composite methods (also referred to as thermochemical recipes) are computational chemistry methods that aim for high accuracy by combining...

data, but sometimes to agree with ab initio results. Semi-empirical methods follow what are often called empirical methods where the two-electron part of...

development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals...

Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. The Dalton...

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...

conduct in a direction at right angles to the plane. Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over...

and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body...

molecular orbitals by a more sophisticated method such as the CNDO/2 method and ab initio quantum chemistry methods. Since the extended Hückel basis set is...

Italian and Swiss physical chemist known for her research in ab initio quantum chemistry methods for reactions and molecular dynamics on surfaces and in microclusters...

the overall structure can be calculated in multiple ways, using "Ab initio" methods derived from Valence Bond theory, or else from the Natural Bond Orbitals...

mathematical methods, often uses semi-empirical and empirical methods. In recent years, it has consisted primarily of quantum chemistry, i.e., the application...

Parallel Quantum Chemistry (MPQC) is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs...

some Case Studies". Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Lecture Notes in Chemistry. Vol. 67. Springer...

In molecular physics, the Pariser–Parr–Pople method applies semi-empirical quantum mechanical methods to the quantitative prediction of electronic structures...

Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing...

Feynman diagrams. Many of the ab initio quantum chemistry methods use perturbation theory directly or are closely related methods. Implicit perturbation theory...

Hammond, B.J.; W.A. Lester; P.J. Reynolds (1994). Monte Carlo Methods in Ab Initio Quantum Chemistry. Singapore: World Scientific. ISBN 978-981-02-0321-4. OCLC 29594695...

mathematically. Monte Carlo methods are widely used in various fields of science, engineering, and mathematics, such as physics, chemistry, biology, statistics...

implement this method. The CPMD method is one of the major methods for calculating ab-initio molecular dynamics (ab-initio MD or AIMD). Ab initio molecular...

minimal basis sets used in computational chemistry, more specifically in ab initio quantum chemistry methods, to calculate the molecular orbitals of chemical...

methods with their analytical or numerical derivatives. COCO includes a LITE version of COSMOtherm, an activity coefficient model based on Ab initio quantum...

Computational chemistry Molecular dynamics Monte Carlo algorithm Energy minimization Quantum chemistry Quantum chemistry computer programs Ab initio quantum chemistry...

boundary conditions are known as Wannier functions. Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over...

applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular...

Roothaan equations. This led to the development of many ab initio quantum chemistry methods. In parallel, molecular orbital theory was applied in a more...