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A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
Victor Vysotskiy
Jonas Boström
Valera Veryazov
Published in:
J. Comput. Chem. (2013)
Keyphrases
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optimization algorithm
concave convex procedure
optimization process
three dimensional
saddle point
global optimization
computer graphics
discrete optimization
optimization problems
single image
data sets
open source
software package
internal and external
database systems
bi level
website
neural network