Permutationally invariant potential energy surfaces in high dimensionality

• Published in: International reviews in physical chemistry Vol. 28; no. 4; pp. 577 - 606
• Main Authors: Braams, Bastiaan J., Bowman, Joel M.
• Format: Journal Article
• Language: English
• Published: Taylor & Francis Group 01.10.2009
• Subjects: CHO; invariant fitting; potential energy surfaces; water dimer

We review recent progress in developing potential energy and dipole moment surfaces for polyatomic systems with up to 10 atoms. The emphasis is on global linear least squares fitting of tens of thousands of scattered ab initio energies using a special, compact fitting basis of permutationally invari...