Multi-coefficient Gaussian-3 method for calculating potential energy surfaces

Patton L. Fast, María Luz Sánchez, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

196 Scopus citations

Abstract

We propose a multi-coefficient modification (MCG3) of the Gaussian-3 (G3) electronic structure method that is suitable for calculating continuous potential energy surfaces. We tested it for atomization energies and found that it improves the accuracy by 8% as compared to G3 and reduces the cost of single-point energy calculations by 50%. The method should be useful for calculating bond energies, potential energy surfaces, and thermochemical data of molecules.

Original languageEnglish (US)
Pages (from-to)407-410
Number of pages4
JournalChemical Physics Letters
Volume306
Issue number5-6
DOIs
StatePublished - Jun 18 1999

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