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Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method.
- Source :
-
Journal of Computational Chemistry . 7/5/2024, Vol. 45 Issue 18, p1540-1551. 12p. - Publication Year :
- 2024
-
Abstract
- An auxiliary polarization formulation of the fragment molecular orbital (FMO) method is developed, combining a basis set correction computed for capped isolated fragments with a polarization obtained from uncapped fragments. For a set of organic and inorganic test systems, it is shown that the total energy and atomic charges are accurately reproduced with respect to full unfragmented calculations. It is demonstrated that the method is accurate for computing electronic excited states. The developed approach is applied to rank the isomers of chignolin from experimental NMR data (PDB: 1UAO) according to their relative energy. Contributions of polarization and basis set effects to pair interactions between fragments are elucidated. [ABSTRACT FROM AUTHOR]
- Subjects :
- *MOLECULAR orbitals
*NUCLEAR energy
*ATOMIC charges
*EXCITED states
*TEST systems
Subjects
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 45
- Issue :
- 18
- Database :
- Academic Search Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 177219198
- Full Text :
- https://doi.org/10.1002/jcc.27345