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constrained Hartree-Fock method

Crystal (software) — For other uses, see Crystal (disambiguation). CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it… … Wikipedia
Eigenvalues and eigenvectors — For more specific information regarding the eigenvalues and eigenvectors of matrices, see Eigendecomposition of a matrix. In this shear mapping the red arrow changes direction but the blue arrow does not. Therefore the blue arrow is an… … Wikipedia
Eigenvalue, eigenvector and eigenspace — In mathematics, given a linear transformation, an Audio|De eigenvector.ogg|eigenvector of that linear transformation is a nonzero vector which, when that transformation is applied to it, changes in length, but not direction. For each eigenvector… … Wikipedia
Molecular dynamics — (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules… … Wikipedia
History of chemistry — History of science … Wikipedia