ISSN:
0040-5744
Schlagwort(e):
Key words:MNDO - Half-electron method - Analytical derivatives - Z-vector
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary. Using the Z-vector formalism the analytical gradient of the energy in the half-electron open-shell treatment is derived and implemented for semiempirical MNDO-type methods. The computation time is shown to scale as $O(N^3)$ with the size of the system, with the memory requirements growing as $O(N^2)$ . The evaluation of the analytical gradient is significantly faster than the half-electron SCF calculation, so that routine full geometry optimizations become possible for large open-shell systems. The approach can easily be extended to the treatment of the small CI expansions typically encountered in semiempirical computations.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01113550
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