Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes-Reference-Cited by-同舟云学术

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

Published:2009-05-26 Issue:7 Volume:5 Page:1749-1760
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Řezáč Jan¹,Fanfrlík Jindřich¹,Salahub Dennis¹,Hobza Pavel¹

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Systems, 166 10 Prague 6, Czech Republic, Department of Chemistry, Institute for Biocomplexity and Informatics (IBI) and Institute for Sustainable Energy, Environment and Economy (ISEEE), University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4, and Department of Physical Chemistry, Palacky University, Olomouc, 771 46 Olomouc, Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct9000922

Reference42 articles.

1. Basis-set convergence in correlated calculations on Ne, N2, and H2O

2. Basis-set convergence of the energy in molecular Hartree–Fock calculations

3. Non-covalent interactions in biomacromolecules

4. Ground states of molecules. 38. The MNDO method. Approximations and parameters

5. Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

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