Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates
Author:
Affiliation:
1. Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, MS K1-83, Richland, Washington 99352, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp3127576
Reference47 articles.
1. Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions
2. First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials
3. On the evaluation of analytic energy derivatives for correlated wave functions
4. Analytic energy derivatives in many‐body methods. I. First derivatives
5. Geometric derivatives of excitation energies using SCF and DFT
Cited by 9 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Structures of water clusters in the solvent phase and relative stability compared to gas phase;Polyhedron;2021-01
2. Zero-point energy conservation in classical trajectory simulations: Application to H2CO;The Journal of Chemical Physics;2018-05-21
3. Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters;The Journal of Chemical Physics;2017-06-14
4. A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra;Journal of Chemical Theory and Computation;2016-07-27
5. FALCON: A method for flexible adaptation of local coordinates of nuclei;The Journal of Chemical Physics;2016-02-21
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3