caa a22 4500 605488681 CHVBK 20210128100456.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00214-015-1734-3 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1734-3 A QM/MM program using frozen localized orbitals and the Huzinaga equation [Elektronische Daten] [Bence Hégely, Ferenc Bogár, György Ferenczy, Mihály Kállay] A mixed QM/MM computer program coupling Amber and Mrcc is presented. This is the first implementation of the Huzinaga equation-based local self-consistent field (HLSCF) method that makes it possible to calculate ab initio wave functions without orthogonalizing the basis set to the frozen orbitals separating the QM and MM subsystems. A significant novelty of the program is that it includes an automatic generation of the frozen localized orbitals obtained from calculations performed for model molecules cut out of the system. The Amber-Mrcc code also allows the use of the link atom (LA) approach. Sample calculations were performed to check the performance of both the HLSCF and the LA approaches by describing the interactions between the QM and MM subsystems with electrostatic embedding. It was found that the conceptually appealing HLSCF method is a competitive alternative to the LA method. Springer-Verlag Berlin Heidelberg, 2015 Mixed quantum mechanics/molecular mechanics nationallicence Huzinaga equation-based local self-consistent field (HLSCF) nationallicence Frozen strictly localized molecular orbital nationallicence Link atom nationallicence Hégely Bence MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, 1521, Budapest, Hungary aut Bogár Ferenc MTA-SZTE Supramolecular and Nanostructured Materials Research Group, University of Szeged, Dóm tér 8, 6720, Szeged, Hungary aut Ferenczy György Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar Tudósok Körútja 2, 1117, Budapest, Hungary aut Kállay Mihály MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, 1521, Budapest, Hungary aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-12 1432-881X 134:11<1 2015 134 214 https://doi.org/10.1007/s00214-015-1734-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1734-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hégely Bence MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, 1521, Budapest, Hungary aut NATIONALLICENCE 700 1- Bogár Ferenc MTA-SZTE Supramolecular and Nanostructured Materials Research Group, University of Szeged, Dóm tér 8, 6720, Szeged, Hungary aut NATIONALLICENCE 700 1- Ferenczy György Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar Tudósok Körútja 2, 1117, Budapest, Hungary aut NATIONALLICENCE 700 1- Kállay Mihály MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, 1521, Budapest, Hungary aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-12 1432-881X 134:11<1 2015 134 214