However, molecular orbital calculations give orbitals which reflect the symmetry of the molecule.

He was a pioneer in molecular orbital calculations on saturated hydrocarbons and on excited aromatic molecules.

Louis Burnelle-, molecular calculations, later Professor of Chemistry, New York University.

Donald E. Ellis ৳-, molecular calculations, later Professor of Physics and Astronomy at Northwestern University, "real" materials.

Donald Merrifield -, molecular calculations (methane), later President of Loyola University, Los Angeles.

In molecular orbital calculations relating to the energy of the electron and its wave function it is also used instead of the characteristic equation.

Becke contributed in the development of non-LCAO, grid-based numerical methodologies for molecular orbital calculations.

In molecular calculations, however, more sophisticated functionals are needed, and a huge variety of exchange-correlation functionals have been developed for chemical applications.

A former graduate student under Ivar Waller, Löwdin formulated in 1950 the symmetric orthogonalization scheme for molecular orbital calculations.

This rule, which is experimentally observed and supported by molecular orbital calculations, is a useful tool in inorganic and organic chemistry.