Subroutine package for calculating molecular structures by the paramagnetic-additive method
Deriving adequate information on the molecular structure requires a maximally complete and simultaneous incorporation of all the factors influencing the induced NMR shifts. They have devised the LISMIN subroutine package for defining the global minimum in a function of many variables representing th...
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| Veröffentlicht in: | J. Struct. Chem. (Engl. Transl.); (United States) 1986-03, Vol.27 (2), p.320-321 |
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| container_end_page | 321 |
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| container_title | J. Struct. Chem. (Engl. Transl.); (United States) |
| container_volume | 27 |
| creator | Danovich, D. K. Zakzhevskii, V. G. Voronov, V. K. |
| description | Deriving adequate information on the molecular structure requires a maximally complete and simultaneous incorporation of all the factors influencing the induced NMR shifts. They have devised the LISMIN subroutine package for defining the global minimum in a function of many variables representing the square of the deviation of the theoretically calculated shifts from the observations. The package minimizes the function by optimizing the values of parameters in it. The maximum number of parameters is 150. The values of 55 parameters can be varied simultaneously. During a single calculation, the status of the parameters can be changed from fixed to variable and vice versa, which enables one to find the minimum for 150 variables while ensuring convergence. |
| doi_str_mv | 10.1007/BF00751745 |
| format | Article |
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K.</creatorcontrib><creatorcontrib>Zakzhevskii, V. G.</creatorcontrib><creatorcontrib>Voronov, V. K.</creatorcontrib><creatorcontrib>Polytechnical Institute, Irkutsk, USSR</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>J. Struct. Chem. (Engl. Transl.); (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Danovich, D. K.</au><au>Zakzhevskii, V. G.</au><au>Voronov, V. K.</au><aucorp>Polytechnical Institute, Irkutsk, USSR</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Subroutine package for calculating molecular structures by the paramagnetic-additive method</atitle><jtitle>J. Struct. Chem. (Engl. Transl.); (United States)</jtitle><date>1986-03-01</date><risdate>1986</risdate><volume>27</volume><issue>2</issue><spage>320</spage><epage>321</epage><pages>320-321</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>Deriving adequate information on the molecular structure requires a maximally complete and simultaneous incorporation of all the factors influencing the induced NMR shifts. They have devised the LISMIN subroutine package for defining the global minimum in a function of many variables representing the square of the deviation of the theoretically calculated shifts from the observations. The package minimizes the function by optimizing the values of parameters in it. The maximum number of parameters is 150. The values of 55 parameters can be varied simultaneously. During a single calculation, the status of the parameters can be changed from fixed to variable and vice versa, which enables one to find the minimum for 150 variables while ensuring convergence.</abstract><cop>United States</cop><doi>10.1007/BF00751745</doi><tpages>2</tpages></addata></record> |
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| ispartof | J. Struct. Chem. (Engl. Transl.); (United States), 1986-03, Vol.27 (2), p.320-321 |
| issn | 0022-4766 1573-8779 |
| language | eng |
| recordid | cdi_crossref_primary_10_1007_BF00751745 |
| source | SpringerLink Journals - AutoHoldings |
| subjects | 400201 - Chemical & Physicochemical Properties 640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory ATOMIC AND MOLECULAR PHYSICS ATOMIC MODELS CHEMICAL SHIFT COMPUTER CODES COMPUTERIZED SIMULATION ELECTRONIC STRUCTURE FORTRAN HYPERFINE STRUCTURE INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY L CODES MAGNETIC PROPERTIES MAGNETIC SUSCEPTIBILITY MATHEMATICAL MODELS MOLECULAR MODELS MOLECULAR STRUCTURE MOLECULES MONTE CARLO METHOD NMR SPECTRA NUCLEI PHYSICAL PROPERTIES POLYATOMIC MOLECULES PROGRAMMING LANGUAGES SIMULATION SPECTRA |
| title | Subroutine package for calculating molecular structures by the paramagnetic-additive method |
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