Autosurf: A code for automated construction of potential energy surfaces

Quintas Sánchez, Ernesto

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https://hdl.handle.net/2142/100592 Copy

Description

Title

Autosurf: A code for automated construction of potential energy surfaces

Author(s)

Quintas Sánchez, Ernesto

Contributor(s)

Dawes, Richard

Issue Date

2018-06-21

Keyword(s)

Electronic structure, potential energy surfaces

Abstract

The potential energy surface (PES) of a molecular system constitutes a cornerstone for every theoretical study of spectroscopy and dynamics. We describe here our general code for the automated construction of PESs for van der Waals (vdW) systems composed of two (rigid) fragments. The AUTOSURF suite is designed to completely automate all of the steps and procedures that go into fitting various classes of PESs. The algorithms are based on the local interpolating moving least squares (L-IMLS) methodology, and have many advanced features such as options for data-point placement, and iterative refinement. We have interfaced this fitting approach to popular electronic structure codes such as Molpro and CFOUR to automatically generate ab initio PESs for 3D (atom - general molecule) and 4D (linear molecule - linear molecule) vdWs systems. The niche of these algorithms is to obtain an interpolative representation of high-level ab initio energies with negligible (arbitrarily small) fitting error, enabling a broad community of non-experts in PES fitting methods to bridge electronic structure calculations and spectroscopic and dynamics research. The code is demonstrated here by presenting PESs and analysis of the corresponding rovibrational bound states for 7 highly anisotropic “heavy-light” systems: C6H −-H2, HC2NC-H2, HNC3-H2, HC5N-H2, C4H −-H2, MgCCH-H2, NCCP-H2.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100592

DOI

10.15278/isms.2018.RJ08

Copyright and License Information

Copyright 2018 Ernesto Quintas Sánchez

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