Affiliations: [a] Fundatia Provitam, Cluj-Napoca 400487, Romania | [b] Ab Initio Research Services SRL-d, Jud Covasna 520032, Romania | [c] Department of Chemistry, Memorial University of Newfoundland, St. John’s, NL, Canada | [d] Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John’s, NL, Canada | [e] International Research Unit of Advanced Future Studies, Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto, Japan | [f] Institute of Chemistry, Eötvös University of Budapest, Budapest, Hungary | [g] Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Cluj-Napoca, Romania
Correspondence:
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Corresponding author: Paul G. Mezey, Institute of Chemistry, Eötvös University of Budapest, Budapest, Hungary. E-mail: [email protected].
Abstract: By adding the option of the so-called “Walker Pseudo-Density Scheme”, a non-additive but interaction-enhancing electron density fragmentation scheme to the standard ADMA linear-scaling macromolecular quantum chemistry approach (where ADMA = Adjustable Density Matrix Assembler, an exactly additive scheme), generating ab initio quality electron densities and other calculated molecular properties for large molecules, it is possible to obtain an enhanced diagnostic tool for the detection and comparison of shape changing effects of intramolecular, as well as intermolecular interactions. The required algorithmic modification of the original ADMA method is only minor, using only quantities which are already generated for the original ADMA method itself. In this study some of the required conditions are investigated and actual approaches are presented.
Keywords: ADMA, walker pseudo-density scheme, local shape influences, quantum chemical functional groups, diagnosis-enhancement
