𝔖 Bobbio Scriptorium
✦   LIBER   ✦

SPOCK.CI: A multireference spin-orbit configuration interaction method for large molecules

✍ Scribed by Kleinschmidt, Martin; Tatchen, Jörg; Marian, Christel M.


Book ID
121189456
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
715 KB
Volume
124
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Gradients for configuration interaction
✍ Giovanni Granucci; Maurizio Persico 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 182 KB

## Abstract We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spin‐orbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI su

An efficient method for large scale conf
✍ Gerald A. Segal; Ross W. Wetmore 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 823 KB

An efficierit method of hkndlioglargc scale confguation interaction calculations is developed and-applied to the : fi2O.moiewIe as a test casti: The method, which is based upon matrix partitioning, is shown to be &pable of calculating "2 'Bt s~ctrum of H20 to ti accuracy level of 0.1 eV for each sta