Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory-Reference-Cited by-同舟云学术

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Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory

Published:2018-06-20 Issue:28 Volume:122 Page:5962-5969
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Howard J. Coleman¹^ORCID,Sowndarya S. V. Shree¹,Ansari Imaad M.¹,Mach Taylor J.²,Baranowska-Łączkowska Angelika³^ORCID,Crawford T. Daniel¹^ORCID

Affiliation:

1. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States

2. Concordia University, St. Paul, Minnesota 55104, United States

3. Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072 Bydgoszcz, Poland

Funder

Division of Chemistry

European Regional Development Fund

U.S. Department of Defense

Division of Advanced Cyberinfrastructure

Fundacja na rzecz Nauki Polskiej

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b04183

Reference62 articles.

1. Ab initio calculation of molecular chiroptical properties

2. Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence

3. Basis set convergence on optical rotation DFT calculations

4. Basis Set Dependence of Coupled Cluster Optical Rotation Computations

5. Structural and Conformational Dependence of Optical Rotation Angles

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3. A computational approach for modeling electronic circular dichroism of solvated chromophores;Journal of Computational Chemistry;2022-09-22

4. Finding reliable methodology for optical rotation and correct predictions of ( s )‐methyloxirane and (1 R ,5 R )‐ β ‐pinene;Chirality;2022-06-07

5. Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database;The Journal of Physical Chemistry A;2022-05-05

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