A quadratically convergent Hartree

阅读量：

36

作者：

GB Bacskay

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摘要：

The quadratically convergent Hartree-Fock (QC-SCF) method that was recently developed has been extended to the calculation of open shell restricted Hartree-Fock (RHF) wavefunctions. In analogy with recent work on SCF and MC-SCF methods the theory is based on the unitary transformation of the orbital basis and is developed using the formalism of second quantization. Two methods of orbital optimization are presented, the Newton-Raphson and an approximate super CI approach, the former technique being directly applicable to coupled perturbed Hartree-Fock calculations. The computational scheme that was developed for UHF and closed shell RHF cases is shown to be applicable to open shell RHF wavefunctions too, i.e. no 4-index transformation is necessary. The results of test calculations for the BO and NO molecules indicate that the QC-SCF orbital optimization scheme compares favourably with a conventional method and is most efficient if a high degree of convergence is sought. The results of polarizability calculations, where QC-SCF is demonstrated to be particularly efficient, are also presented for the NO and O 2 molecules.

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关键词：

Homogeneous immunoassay immunoassay, homogeneous enzyme immunoassay immunoassay, enzyme antigens antibodies ligand binding separation-free enzyme immunoassay substrate and prosthetic group labels

DOI：

10.1016/0301-0104(82)85211-7

被引量：

294

年份：

1982