期刊
JOURNAL OF CHEMICAL PHYSICS
卷 129, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.2996525
关键词
-
资金
- Norwegian Research Council through the CeO Centre [179568/V30]
A self-consistent field (SCF) London-orbital computational scheme to perform gauge-origin independent nonperturbative calculations for molecules in strong magnetic fields is presented. The crucial difference in the proposed approach with respect to common-origin finite-field SCF implementations consists in the evaluation of molecular integrals over the field-dependent molecular basis functions, which is tantamount to computing molecular integrals in a hybrid Gaussian and plane-wave basis set. The implementation of a McMurchie-Davidson scheme for the calculation of the molecular integrals over London orbitals is discussed, and preliminary applications of the newly developed code to the calculation of fourth-rank hypermagnetizabilities for a set of small molecules, benzene, and cyclobutadiene are presented. The nonperturbative approach is particularly useful for studying the highly nonlinear response of paramagnetic closed-shell systems such as boron monohydride, or the pi-electron response of cyclobutadiene. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2996525]
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