Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization
✍ Scribed by Loriano Storchi; Giuseppe Vitillaro; Francesco Tarantelli
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 109 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
The Green's function ADC(3) scheme has been for many years a successful method to predict theoretically the ionization (and electron affinity) spectrum of molecules. However, a dramatic enhancement of the method's power has come only recently, with the development of an approximation method to the one‐particle Green's function which does not make direct use of the Dyson equation. In the present work, we present an efficient computer implementation of this novel approach, with first comparative tests demonstrating its enormous computational advantage over the conventional approach. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009