Ground- and excited-state properties of Li2 and Li2+ from ab initio calculations with effective core polarization potentials

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

Ernest R. Davidson · Journal of Computational Physics · 1975 · 2.5K citations

Computing, Computer Science, Algorithms +15

An improved eigenvalue corrector formula for solving the Schrödinger equation for central fields

J.W. Cooley · Mathematics of Computation · 1961 · 1.1K citations · Full text

Natural Sciences, Chemistry, Physics +14

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds

Patricio Fuentealba, Hermann Stoll, László von Szentpály · Chemical Physics Letters · 1982 · 1K citations

Natural Sciences, Chemistry, Physics +12

Treatment of intershell correlation effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms

W. Müller, J. Flesch, Wilfried Meyer · The Journal of Chemical Physics · 1984 · 666 citations

Natural Sciences, Chemistry, Physics +17