Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces-Reference-Cited by-同舟云学术

Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces

Published:2018 Issue:5 Volume:20 Page:3445-3456
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Madsen Diana¹²³⁴^ORCID,Christiansen Ove¹²³⁴,König Carolin⁵⁶⁷⁸^ORCID

Affiliation:

1. Department of Chemistry

2. Aarhus University

3. DK-8000 Aarhus C

4. Denmark

5. Division of Theoretical Chemistry & Biology

6. Royal Institute of Technology

7. SE-106 91 Stockholm

8. Sweden

Abstract

Using incremental approaches, size limitations for property surface generations are pushed significantly, enabling accurate large molecule anharmonic vibrational spectra calculations.

Funder

Danish e-Infrastructure Cooperation

Alexander von Humboldt-Stiftung

Carlsbergfondet

Det Frie Forskningsråd

Lundbeckfonden

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP07190F

Reference71 articles.

1. Linear-scaling generation of potential energy surfaces using a double incremental expansion

2. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

3. Vibrational wave functions and spectroscopy of (H2O)n,n=2,3,4,5: Vibrational self‐consistent field with correlation corrections

4. A Vibrational Eigenfunction of a Protein: Anharmonic Coupled-Mode Ground and Fundamental Excited States of BPTI

5. Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)

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