CORE
🇺🇦
make metadata, not war
Services
Services overview
Explore all CORE services
Access to raw data
API
Dataset
FastSync
Content discovery
Recommender
Discovery
OAI identifiers
OAI Resolver
Managing content
Dashboard
Bespoke contracts
Consultancy services
Support us
Support us
Membership
Sponsorship
Community governance
Advisory Board
Board of supporters
Research network
About
About us
Our mission
Team
Blog
FAQs
Contact us
Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps
Authors
Felix Plasser (4765107)
Leticia Gonzalez (7113314)
Publication date
1 January 2016
Publisher
Doi
Cite
Abstract
© 2016 Author(s). A simple and powerful method for comparing many-electron wavefunctions constructed at different levels of theory is presented. By using wavefunction overlaps, it is possible to analyze the effects of varying wavefunction models, molecular orbitals, and one-electron basis sets. The computation of wavefunction overlaps eliminates the inherent ambiguity connected to more rudimentary wavefunction analysis protocols, such as visualization of orbitals or comparing selected physical observables. Instead, wavefunction overlaps allow processing the many-electron wavefunctions in their full inherent complexity. The presented method is particularly effective for excited state calculations as it allows for automatic monitoring of changes in the ordering of the excited states. A numerical demonstration based on multireference computations of two test systems, the selenoacrolein molecule and an iridium complex, is presented
Similar works
Full text
Open in the Core reader
Download PDF
Available Versions
Loughborough University Institutional Repository
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:figshare.com:article/93908...
Last time updated on 26/03/2020