1996 Fiscal Year Final Research Report Summary
Developement of User-Friendly System of Theoretical Calculations for Organic Experimentalists
| Project/Area Number |
07554029
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 試験 |
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| Research Field |
Organic chemistry
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| Research Institution | MIE UNIVERSITY |
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Principal Investigator |
TOMIOKA Hideo Mie University, Faculty of Engineering, Professor, 工学部, 教授 (20024599)
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| Co-Investigator(Kenkyū-buntansha) |
YAMADA Tomozumi Asahi Kasei Co.Ltd., Director, サイエンスソフト事業部, 取締役事業部長
KOSEKI Shiro Mie University, Faculty of Education, Assistant Professor, 教育学部, 助教授 (80252328)
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| Project Period (FY) |
1995 – 1996
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| Keywords | Molecular Orbital Theoretical Calculations / Software / Interface / Menue / User-Friendly / Open-shell Organic Molecules / Radicals / Triplet Carbenes |
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| Research Abstract |
We have been developing a general system of theoretical calculations for organic experimentalists. We employed the quantum chemistry program code GAMESS (General atomic and molecular electronic structure system) and three-dimensional graphic code MOLMOLIS (Daikin Industrial Co.) in order to construct this system. Interface routines have been developed by ourselves between these codes. By using this system, one can theoretically calculate ground states of stable molecules as well as those of radical intermediates and electronically excited chemical species without learning computer systems and UNIX commands.
So far, we succeeded in constructing the first version of the interface routines and installing MOLMOLIS and GAMESS with these routines. The processes of theoretical calculations are using a graphic window of MOLMOLIS and a mouse are the followings : 1.Modeling a molecular structure. 2.Transforming the molecular structure into GAMESS input data. 3.Selecting methods of theoretical calculation and its purpose : MCSCF and CI methods, as well as RHF,UHF,ROHF,GVB,and MP2, can be used.Most of common basis sets and effective core potential (ECP) basis sets can be selected. Total energy, energy minimum geometry, transition-state geometry, normal modes (vibrational frequency analysis), can be obtained. The default and sample input files are also prepared. 4.Submitting a job of theoretical calculation only by pushing a button. The molecular data and the options are automatically sent to GAMESS.5.When the GAMESS job is finished, MOLMOLIS receives a signal from GAMESS.6.Reading a molecular (optimized) structure and its molecular orbitals obtained using GAMESS.More than one orbital can be drawn at a time. 7.Selecting graphic options in order to illustrate a better picture. Since there are still some difficulties in selecting methods of theoretical calculation by using MOLMOLIS,we will continue developing this system.
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