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Using a Jacobi-Davidson "Nuclear Orbital" Method for Small Doped 3He Clusters
Abstract : An efficient full configuration-interaction (CI) treatment has been recently developed as a benchmark quantum chemistry (QC) method to study doped 3HeN clusters [J Chem Phys 125:221101, 2006]. The method, which uses an iterative Jacobi-Davidson diagonalization algorithm, is applied here to small clusters (N ≤ 4) containing Cl2 as dopant.
https://hal-upec-upem.archives-ouvertes.fr/hal-00769193
Contributor : Alexander Mitrushchenkov Connect in order to contact the contributor
Submitted on : Saturday, December 29, 2012 - 12:34:52 PM
Last modification on : Saturday, January 15, 2022 - 4:01:32 AM
Contributor : Alexander Mitrushchenkov Connect in order to contact the contributor
Submitted on : Saturday, December 29, 2012 - 12:34:52 PM
Last modification on : Saturday, January 15, 2022 - 4:01:32 AM
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