2007 Fiscal Year Final Research Report Summary
Basis sets for post-HF calculations and WEB application
| Project/Area Number |
18550001
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
NORO Takeshi Hokkaido University, Faculty of science, Associate Professor (50125340)
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| Co-Investigator(Kenkyū-buntansha) |
SEKIYA Masahiro Tomakomai Komazawa Universitty, Department of Intercultural Studies, Professor (60241296)
KOGA Toshikatsu Muroran Institute of Technology, Faculty of Engineering, Professor (90113688)
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| Project Period (FY) |
2006 – 2007
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| Keywords | basis set / electron correlation / relativity / segementde contraction / inner core electron / web application / detabase |
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| Research Abstract |
In this work, we developed correlating basis sets for valence electrons of atoms from H to Lr. A segmented contraction scheme is employed for the compactness and efficiency. Contraction coefficients and exponents are determined so that the deviation from accurate natural orbitals of the ground states is minimized. These basis functions are contracted c Gaussian-type functions (GTFs) in a segmented form for the compactness and efficiency. The contraction coefficients and exponents were determined by minimizing the deviation from accurate natural orbitals (Nos) generated from large-scale configuration interaction (CI) calculations of atoms. We developed non-relativistic correlating sets for the atoms up to Xe and relativistic sets for the heavier atoms. The relativistic contribution was incorporated into the CI calculations through the third-order Douglas-Kroll (DK3) approximation intending the use of basis sets in two-component quasi-relativistic calculations. We also constructed correlating basis set for the description of correlations among the core and valence electrons of the alkali and alkaline earth metal atoms. These core correlating sets give about 99% or more of the core correlation energies calculated by the accurate NO sets of the same size.
All the present basis sets, including all-electron and model core potential SCF occupied orbitals are available at the web site http://setani.sci.hokudai.ac.jp/sapporo/
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