Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
(2013) In Journal of Chemical Theory and Computation 9(1). p.204-212- Abstract
- We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys. 2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss the features of the screening procedure and demonstrate the possible advantages of using this formulation, which is easily interfaced to a standard integral-direct gradient code. With auxiliary basis sets obtained from Cholesky decomposition of atomic or molecular integral blocks with a decomposition threshold of 10(-4)E(h), typical errors due to the density fitting in bond lengths, bond angles, and dihedral angles are 0.1 pm, 0.1 degrees, and 0.5 degrees, respectively. The overall speedup of geometry optimizations is about 1 order of magnitude... (More)
- We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys. 2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss the features of the screening procedure and demonstrate the possible advantages of using this formulation, which is easily interfaced to a standard integral-direct gradient code. With auxiliary basis sets obtained from Cholesky decomposition of atomic or molecular integral blocks with a decomposition threshold of 10(-4)E(h), typical errors due to the density fitting in bond lengths, bond angles, and dihedral angles are 0.1 pm, 0.1 degrees, and 0.5 degrees, respectively. The overall speedup of geometry optimizations is about 1 order of magnitude for atomic natural-orbital-type basis sets but much less pronounced for correlation-consistent basis sets. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3590861
- author
- Boström, Jonas LU ; Aquilante, Francesco ; Pedersen, Thomas Bondo and Lindh, Roland
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Theory and Computation
- volume
- 9
- issue
- 1
- pages
- 204 - 212
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000313378700024
- scopus:84872128446
- pmid:26589023
- ISSN
- 1549-9618
- DOI
- 10.1021/ct200836x
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- e7f6660a-4b86-4121-a18f-6e23d22e10d8 (old id 3590861)
- date added to LUP
- 2016-04-01 10:57:44
- date last changed
- 2023-01-02 17:27:55
@article{e7f6660a-4b86-4121-a18f-6e23d22e10d8, abstract = {{We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys. 2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss the features of the screening procedure and demonstrate the possible advantages of using this formulation, which is easily interfaced to a standard integral-direct gradient code. With auxiliary basis sets obtained from Cholesky decomposition of atomic or molecular integral blocks with a decomposition threshold of 10(-4)E(h), typical errors due to the density fitting in bond lengths, bond angles, and dihedral angles are 0.1 pm, 0.1 degrees, and 0.5 degrees, respectively. The overall speedup of geometry optimizations is about 1 order of magnitude for atomic natural-orbital-type basis sets but much less pronounced for correlation-consistent basis sets.}}, author = {{Boström, Jonas and Aquilante, Francesco and Pedersen, Thomas Bondo and Lindh, Roland}}, issn = {{1549-9618}}, language = {{eng}}, number = {{1}}, pages = {{204--212}}, publisher = {{The American Chemical Society (ACS)}}, series = {{Journal of Chemical Theory and Computation}}, title = {{Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations}}, url = {{http://dx.doi.org/10.1021/ct200836x}}, doi = {{10.1021/ct200836x}}, volume = {{9}}, year = {{2013}}, }