| COMPLEX DIAGONAL SHIFT FORMULA (CDSF) IN SCF ITERATIVE PROCESS |
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| 作者姓名： | 吴伟雄 江寿平 游效曾 |
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| 作者单位： | Shanghai Institute of Computer Technology. Shanghai 200040，Shanghai Institute of Biochemistry，Academia Sinica. Shanghai 200031，Coordination Chemistry Institute，Nanjing University，Nanjing 210008，PRC |
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| 摘 要： | In this paper, we extend the diagonal shift formula (DSF) to complex diagonal shiftformula (CDSF) in a complex field, and give the theoretical proof of convergence.Meanwhile, when the variable degenerates from complex to real, the CDSF will becomeDSF, which indicates that the former is indeed the extension of the latter. The CDSF has already been applied to MNDO/GIAO and INDO/GIAO calculations ofNMR shielding constants which involve calculations of the complex Fock matrix. Overallconvergence of iterative process manifests that the CDSF is an effective method ofcomplex matrix iterations.
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COMPLEX DIAGONAL SHIFT FORMULA (CDSF) IN SCF ITERATIVE PROCESS |
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| WU WEI-XIONG,YOU XIAO-ZENG.COMPLEX DIAGONAL SHIFT FORMULA (CDSF) IN SCF ITERATIVE PROCESS[J].Science in China(Chemistry),1989(12). |
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| Authors: | WU WEI-XIONG YOU XIAO-ZENG |
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| Institution: | WU WEI-XIONG,YOU XIAO-ZENG Shanghai Institute of Computer Technology. Shanghai 200040,PRC Shanghai Institute of Biochemistry,Academia Sinica. Shanghai 200031,PRC Coordination Chemistry Institute,Nanjing University,Nanjing 210008,PRC |
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| Abstract: | In this paper, we extend the diagonal shift formula (DSF) to complex diagonal shift
formula (CDSF) in a complex field, and give the theoretical proof of convergence.
Meanwhile, when the variable degenerates from complex to real, the CDSF will become
DSF, which indicates that the former is indeed the extension of the latter.
The CDSF has already been applied to MNDO/GIAO and INDO/GIAO calculations of
NMR shielding constants which involve calculations of the complex Fock matrix. Overall
convergence of iterative process manifests that the CDSF is an effective method of
complex matrix iterations. |
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| Keywords: | complex matrix iterations convergence CDSF |
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