✦ LIBER ✦
An empirically adjusted Newton–Raphson algorithm for finding local minima on molecular potential energy surfaces
✍ Scribed by John F. Stanton; David E. Bernholdt
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 557 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A simple extension of the Newton-Raphson method is proposed that approximately accounts for anharmonicity in bond-stretching coordinates. By modeling each bonded distance in a polyatomic molecule as a Morse oscillator with no anharmonic stretch-stretch or stretch-bend coupling, a multiplicative correction factor to the Newton-Raphson step is derived. Representative examples suggest that the rate of convergence of the proposed scheme is typically faster than that of the standard Newton-Raphson method.