Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries

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...

Full description

Saved in:
Bibliographic Details
Main Author: Aleksandr V. Marenich (1283298) (author)
Other Authors: Edward N. Brothers (1750603) (author), Hrant P. Hratchian (1665103) (author), Michael J. Frisch (1272171) (author)
Published: 2025
Subjects:
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
Tags: Add Tag
No Tags, Be the first to tag this record!

Similar Items