The DOI matches its Crossref record.
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density
Abstract
Development of several new computational approaches within the framework of multi-reference ab initio molecular electronic structure methodology and their implementation in the COLUMBUS program system are reported. These new features are: calculation of the analytical MR-CI gradient for excited states based on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the framework of linear-response theory, spin–orbit CI for molecules containing heavy atoms and the development of a massively-parallel code for the computation of the one- and two-particle density matrix elements. Illustrative examples are given for each of these cases.
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
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
Barbatti, M., Aquino, A. J. A., Szymczak, J. J., Nachtigallová, D., Hobza, P., & Lischka, H. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1014982107 · Cited by 444
Self-citationNeese, F., Petrenko, T., Ganyushin, D., & Olbrich, G. (2007) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.05.019 · Cited by 332
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
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
- Lischka, H., Shepard, R., Pitzer, R. M., Shavitt, I., Dallos, M., Müller, T., Szalay, P. G., Seth, M., Kedziora, G. S., Yabushita, S., & Zhang, Z.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2001
- Volume
- 3
- Issue
- 5
- Pages
- 664-673
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2110152295
- Cited by
- 433
- References
- 0
- FWCI
- 10.84
- 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: High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density. https://app.cochat.ai/papers/10.1039/b008063m
- The paper
- Lischka, H., Shepard, R., Pitzer, R. M., Shavitt, I., Dallos, M., Müller, T., Szalay, P. G., Seth, M., Kedziora, G. S., Yabushita, S., & Zhang, Z. (2001). High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density. Physical Chemistry Chemical Physics. https://doi.org/10.1039/b008063m
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.
