Search results
Results From The WOW.Com Content Network
The Davidson correction is a simple correction which allows one to estimate the value of the full CI energy from a limited configuration interaction expansion result. [ citation needed ] Because the number of determinants required in the full CI expansion grows factorially with the number of electrons and orbitals, full CI is only possible for ...
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. [ 1 ] [ 2 ] The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation.
fCi, the symbol for the femtocurie, a unit of radioactivity; Foraminiferal Colouration Index, in geology; Force Concept Inventory, in physics education; Full configuration interaction, in chemistry; Functional Capacity Index, in medicine
If belly pooch is your biggest enemy when it comes to weight loss, you’re certainly not alone. This is the best exercise to flatten your belly, according to science Skip to main content
Dynamical correlation is the correlation of the movement of electrons and is described under electron correlation dynamics [3] and also with the configuration interaction (CI) method. Static correlation is important for molecules where the ground state is well described only with more than one (nearly-)degenerate determinant.
A solution of these equations yields the Hartree–Fock wave function and energy of the system. Hartree–Fock approximation is an instance of mean-field theory, [1] where neglecting higher-order fluctuations in order parameter allows interaction terms to be replaced with quadratic terms, obtaining exactly solvable Hamiltonians.
Main page; Contents; Current events; Random article; About Wikipedia; Contact us