Analytic second derivatives of molecular energies: a density functional implementation

✍ Scribed by Heiko Jacobsen; Attila Bérces; David P. Swerhone; Tom Ziegler

• Book ID: 104109647
• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 694 KB
• Volume: 100
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/s0010-4655(96)00119-1

✦ Synopsis

We report an implementation of analytic second derTvatives with respect to nuclear displacements, based on dec~ky functioaal theory within the Kohn-Sham formalism. The implementation is in line with the ~Mnsterdam DensiQ' Func~ package ADF, and includes the use of numerical integration as well as the frozen core approximation. The efficiency of the algorithm is tested in comparison with finite difference methods.