The DOI matches its Crossref record; 11 of the 11 references it cites were found in a registry or an index.
Derivative studies in hartree-fock and møller-plesset theories
Abstract
The complete spin-orbital formulation of the analytical first and second derivatives of the Hartree-Fock (HF) energy as well as the analytical first derivative of the correlated second-order Møller-Plesset perturbation energy (MP2) is presented. Some features of an efficient computational method to calculate these derivatives are described. The methods are applied to calculate the harmonic vibrational frequencies of ethylene, and the results are compared with experiment.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
The influence of polarization functions on molecular orbital hydrogenation energies
Hariharan, P. C., & Pople, J. A. (1973) · Theoretica Chimica Acta · doi:10.1007/bf00533485 · Cited by 15,816
Self-citationNote on an Approximation Treatment for Many-Electron Systems
Møller, C., & Plesset, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,614
New Developments in Molecular Orbital Theory
Roothaan, C. C. J. (1951) · Reviews of Modern Physics · doi:10.1103/revmodphys.23.69 · Cited by 5,519
Pulay, P. (1969) · Molecular Physics · doi:10.1080/00268976900100941 · Cited by 2,391
Boys, S. F. (1950) · Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences · doi:10.1098/rspa.1950.0036 · Cited by 1,286
The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−
Ishida, K., Morokuma, K., & Komornicki, A. (1977) · The Journal of Chemical Physics · doi:10.1063/1.434152 · Cited by 888
Gerratt, J., & Mills, I. M. (1968) · The Journal of Chemical Physics · doi:10.1063/1.1670299 · Cited by 645
Meyer, W., & ROSMUS, P. (1975) · The Journal of Chemical Physics · doi:10.1063/1.431665 · Cited by 530
Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule
Stevens, R. M., Pitzer, R. M., & Lipscomb, W. N. (1963) · The Journal of Chemical Physics · doi:10.1063/1.1733693 · Cited by 499
Perturbed Hartree–Fock Theory. I. Diagrammatic Double-Perturbation Analysis
Caves, T. C., & Karplus, M. (1969) · The Journal of Chemical Physics · doi:10.1063/1.1671609 · Cited by 291
Cited by
Biczysko, M., Panek, P., Scalmani, G., Bloino, J., & Barone, V. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100212p · Cited by 329
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Metadata
- Authors
- Pople, J. A., Krishnan, R., Schlegel, H. B., & Binkley, J. S.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 2009-06-18
- Volume
- 16
- Issue
- S13
- Pages
- 225-241
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W1999696362
- Cited by
- 317
- References
- 11
- FWCI
- 6.51
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Derivative studies in hartree-fock and møller-plesset theories. https://app.cochat.ai/papers/10.1002/qua.560160825
- The paper
- Pople, J. A., Krishnan, R., Schlegel, H. B., & Binkley, J. S. (2009). Derivative studies in hartree-fock and møller-plesset theories. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560160825
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
