Abstract
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSystematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivativesPeter Pulay, Geza Fogarasi, Frank Pang, and James E. BoggsCite this: J. Am. Chem. Soc. 1979, 101, 10, 2550–2560Publication Date (Print):May 1, 1979Publication History Published online1 May 2002Published inissue 1 May 1979https://pubs.acs.org/doi/10.1021/ja00504a009https://doi.org/10.1021/ja00504a009research-articleACS PublicationsRequest reuse permissionsArticle Views4672Altmetric-Citations1969LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Keywords
Affiliated Institutions
Related Publications
A systematic preparation of new contracted Gaussian‐type orbital sets. VI. <i>Ab initio</i> calculation on molecules containing Na through Cl
Abstract Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na t...
The performance of a family of density functional methods
The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrat...
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
ADVERTISEMENT RETURN TO ISSUEArticleNEXTAb Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsP. J. Stephens, F. J....
<i>Ab initio</i> Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite
The phonon dispersion relations of diamond and graphite are calculated using an ab initio force constant method. The force constants are calculated via a self-consistent superce...
Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments
ADVERTISEMENT RETURN TO ISSUEPREVarticleNEXTMolecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole momentsJ. A. Pople and M...
Publication Info
- Year
- 1979
- Type
- article
- Volume
- 101
- Issue
- 10
- Pages
- 2550-2560
- Citations
- 2099
- Access
- Closed
External Links
Social Impact
Social media, news, blog, policy document mentions
Citation Metrics
Cite This
Identifiers
- DOI
- 10.1021/ja00504a009