- numerical Hartree-Fock energies
- Макаров: численные хартри-фоковские энергии
Универсальный англо-русский словарь. Академик.ру. 2011.
numerical Hartree-Fock energies
Смотреть что такое "numerical Hartree-Fock energies" в других словарях:
Hartree-Fock — In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground state wavefunction and ground state energy of a quantum many body system.The Hartree Fock method… … Wikipedia
Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… … 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
Coupled cluster — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory … Wikipedia
Electron configuration — Electron atomic and molecular orbitals Simp … Wikipedia
Stopping power (particle radiation) — In passing through matter, fast charged particles ionize the atoms or molecules which they encounter. Thus, the fast particles gradually lose energy in many small steps. Stopping power is defined as the average energy loss of the particle per… … Wikipedia
Atomic orbital — The shapes of the first five atomic orbitals: 1s, 2s, 2px, 2py, and 2pz. The colors show the wave function phase. These are graphs of ψ(x,y,z) functions which depend on the coordinates of one electron. To see the elongated shape of ψ(x,y,z)2… … Wikipedia
MOLCAS — is an ab initio computational chemistry program, developed at Lund University. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in… … Wikipedia
Size consistency — In quantum chemistry, size consistency (or strict separability) is a property that guarantees the consistency of the energy behavior when interaction between the involved molecular system is nullified (for example, by distance). Let A and B be… … Wikipedia
