Home
Deutsch
Advanced Search
Browse by ...
Publication overview
Contact persons
Help
Postprint
DOI
PMC
 |
Open Access Green |
as soon as is submitted to ZB.
ULYSSES: An efficient and easy to use semiempirical library for C+.
J. Chem. Inf. Model. 62, 3685-3694 (2022)
We introduce ULYSSES, a user-friendly and robust C++ library for semiempirical quantum chemical calculations. In its current version, ULYSSES is equipped with a large set of different semiempirical models, most of which are based on the Neglect of Diatomic Differential Overlap (NDDO) approximation. Empirical corrections for dispersion and hydrogen bonding are available for most methods, so that higher quality is achieved in the calculation of energies of nonbonded complexes. The library is furthermore equipped with geometry optimization, as well as modules for calculating molecular properties of general interest. Ideal gas thermodynamics is available and allows single structure as well as conformer (multistructure) averaged properties to be calculated. We offer the possibility to use several vibrational partition functions according to the nature of interactions being studied: for covalent systems, the traditional harmonic oscillator approximation is available; for nonbonded complexes, we systematically extended the partition function proposed by Grimme for all thermodynamic functions. The library is also capable of running Born-Oppenheimer molecular dynamics.
Altmetric
Additional Metrics?
Edit extra informations
Login
Publication type
Article: Journal article
Document type
Scientific Article
ISSN (print) / ISBN
0021-9576
e-ISSN
1520-5142
Quellenangaben
Volume: 62,
Issue: 16,
Pages: 3685-3694
Publisher
American Chemical Society (ACS)
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)
Grants
Bundesministerium für Bildung und Forschung
Bundesministeriums fuer Wirtschaft and Klimaschutz
Bundesministeriums fuer Wirtschaft and Klimaschutz