Display options
Share it on

Phys Chem Chem Phys. 2016 Sep 14;18(36):24835-24840. doi: 10.1039/c6cp03073d.

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.

Physical chemistry chemical physics : PCCP

Chen Qu, Joel M Bowman

Affiliations

  1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA. [email protected].

PMID: 27722444 DOI: 10.1039/c6cp03073d

Abstract

We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm

Publication Types