The DOI matches its Crossref record.
Accurate ab initio density fitting for multiconfigurational self-consistent field methods
Open accessAbstract
Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra-μ-acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations allow larger basis sets and larger systems to be treated at the CASSCF level of theory with controllable accuracy. While strict error control is an inherent property of the Cholesky approximation, errors arising from the density fitting approach are managed by using a recently proposed class of auxiliary basis sets constructed from Cholesky decomposition of the atomic electron repulsion integrals.
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
Cited by
Parrish, R. M., Burns, L. A., Smith, D. G. A., Simmonett, A. C., DePrince, A. E., Hohenstein, E. G., Bozkaya, U., Sokolov, A. Y., Di Remigio, R., Richard, R. M., et al. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00174 · Cited by 1,249
OpenMolcas: From Source Code to Insight
Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., et al. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00532 · Cited by 1,114
Self-citationAb initio carbon capture in open-site metal–organic frameworks
Dzubak, A. L., Lin, L.-C., Kim, J., Swisher, J. A., Poloni, R., Maximoff, S. N., Smit, B., & Gagliardi, L. (2012) · Nature Chemistry · doi:10.1038/nchem.1432 · Cited by 351
Freitag, L., Knecht, S., Angeli, C., & Reiher, M. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b00778 · Cited by 119
Metadata
- Authors
- Aquilante, F., Pedersen, T. B., Lindh, R., Roos, B. O., Sánchez de Merás, A., & Koch, H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-07-14
- Volume
- 129
- Issue
- 2
- Pages
- 024113-024113
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2085884874
- Cited by
- 185
- References
- 0
- FWCI
- 7.35
- Type
- journal article
- Language
- en
- Open access
- green
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: Accurate ab initio density fitting for multiconfigurational self-consistent field methods. https://app.cochat.ai/papers/10.1063/1.2953696
- The paper
- Aquilante, F., Pedersen, T. B., Lindh, R., Roos, B. O., Sánchez de Merás, A., & Koch, H. (2008). Accurate ab initio density fitting for multiconfigurational self-consistent field methods. The Journal of Chemical Physics. https://doi.org/10.1063/1.2953696
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.
