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Simulated annealing, classical molecule dynamics and the Hartree—Fock method: the NDDO approximation

✍ Scribed by Martin J. Field

Book ID
103028215
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
528 KB
Volume
172
Category
Article
ISSN
0009-2614

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✦ Synopsis

A, method for performing molecular dynamics simulations and simulated-annealing calculations with Hartree-Fock wavefunctions is presented in which the variational parameters defining the wavefunction, as well as the Cartesian coordinates that define the positions of the atoms, are treated as dynamic variables. The theory and implementation of the scheme is outlined for semiempirical AM1 and MNDO wavefunctions which use the neglect of diatomic-differential-overlap approximation. The results of calculations on two small peptides are given to illustrate the method.

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Gaussian overlap approximation in the pr
Gaussian overlap approximation in the projected Hartree–Fock method
✍ P. Van Leuven 📂 Article 📅 1970 🏛 John Wiley and Sons 🌐 English ⚖ 406 KB

## Abstract A method for the approximate calculation of matrix elements with respect to projected Hartree–Fock wave functions is proposed. The method is tested on some calculations in the many‐parameter AMO method. It is found that the approximation reduces the amount of work, involved in the evalu