Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries

We have implemented the concept of generalized internal coordinates (GICs) which can be applied to diverse molecular systems, allowing for the inclusion of nontraditional geometric parameters (other than regular bonds and angles) with no further implementation effort. The GICs can be generated autom...

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محفوظ في:

التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Aleksandr V. Marenich (1283298) (author)
مؤلفون آخرون:	Edward N. Brothers (1750603) (author), Hrant P. Hratchian (1665103) (author), Michael J. Frisch (1272171) (author)
منشور في:	2025
الموضوعات:	Genetics Molecular Biology Biotechnology Hematology Computational Biology Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Information Systems not elsewhere classified nontraditional geometric parameters initial connectivity information diverse molecular systems basic mathematical operations conditionally constrained based generalized internal coordinates internal coordinates specific classes several examples seamless integration regular bonds purpose coordinates order derivatives new possibilities mode analysis interatomic geometries implementation effort geometry optimization generated automatically etc .). creative exploration cartesian coordinates built automatically analytical first algorithm allows
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Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries

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