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Relativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential
- Source :
-
Chemical Physics Letters . Mar2003, Vol. 370 Issue 5/6, p647. 7p. - Publication Year :
- 2003
-
Abstract
- For the quasi-relativistic normalized elimination of small component using an effective potential (NESC-EP) method, analytical energy gradients were developed, programmed, and implemented in a standard quantum chemical program package. NESC-EP with analytical gradients was applied to determine geometry, vibrational frequencies, and dissociation enthalpies of ferrocene, tungsten hexafluoride, and tungsten hexacarbonyle. Contrary to non-relativistic calculations and calculations carried out with RECPs for the same compounds, NESC-EP provided reliable molecular properties in good agreement with experiment. The computational power of NESC-EP results from the fact that reliable relativistic corrections are obtained at a cost level only slightly larger than that of a non-relativistic calculation. [Copyright &y& Elsevier]
- Subjects :
- *QUANTUM chemistry
*DISSOCIATION (Chemistry)
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 370
- Issue :
- 5/6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 9232140
- Full Text :
- https://doi.org/10.1016/S0009-2614(03)00181-7