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The efficient optimization of molecular geometries using redundant internal coordinates

✍ Scribed by Bakken, Vebjørn; Helgaker, Trygve


Book ID
120401955
Publisher
American Institute of Physics
Year
2002
Tongue
English
Weight
428 KB
Volume
117
Category
Article
ISSN
0021-9606

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Treatment of redundancies among internal
✍ K. Palmö; L. -O. Pietilä; S. Krimm 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 913 KB

The use of redundant coordinate bases in the construction of molecular mechanics force fields is discussed. It is shown that the intrinsic indeterminacy in a force field in redundant coordinates in general stems from the squares of the fist-order redundancy relations. The necessity to use constraint