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Bolshakov, V., Rossikhin, V., Voronkov, E., Okovytyy, S., Leszczynski, J. (2010) Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets. Chemical Physics, 372. 67-71 doi:10.1016/j.chemphys.2010.04.033

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Reference TypeJournal (article/letter/editorial)
TitleAccurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets
JournalChemical Physics
AuthorsBolshakov, V.Author
Rossikhin, V.Author
Voronkov, E.Author
Okovytyy, S.Author
Leszczynski, J.Author
Year2010 (June)Volume372
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2010.04.033Search in ResearchGate
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Mindat Ref. ID5962313Long-form Identifiermindat:1:5:5962313:1
GUID0
Full ReferenceBolshakov, V., Rossikhin, V., Voronkov, E., Okovytyy, S., Leszczynski, J. (2010) Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets. Chemical Physics, 372. 67-71 doi:10.1016/j.chemphys.2010.04.033
Plain TextBolshakov, V., Rossikhin, V., Voronkov, E., Okovytyy, S., Leszczynski, J. (2010) Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets. Chemical Physics, 372. 67-71 doi:10.1016/j.chemphys.2010.04.033
In(n.d.) Chemical Physics Vol. 372. Elsevier BV

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Okovytyy, Sergiy I., Voronkov, Eugene O., Rossikhin, Vladimir V., Balalayev, Olexander K., Leszczynski, Jerzy (2004) A New Approach for Calculations of the Second-Order Magnetic Properties:  Magnetic Susceptibility. The Journal of Physical Chemistry A, 108 (22). 4930-4933 doi:10.1021/jp0378081
Kapusta, K., Voronkov, E., Okovytyy, S., Korobov, V., Leszczynski, J. (2018) Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties. Russian Journal of Physical Chemistry A, 92 (13). 2827-2834 doi:10.1134/s0036024418130174
Bolotin, A.B., Kuzmenko, V.V., Rossikhin, V.V., Voronkov, E.O. (1994) Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations. Journal of Molecular Structure, 311. 233-240 doi:10.1016/s0022-2860(10)80033-x
Bolshakov, Vladimir I., Rossikhin, Vladimir V., Voronkov, Eugene O., Okovytyy, Sergiy I., Leszczynski, Jerzy (2007) The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls. Journal of Computational Chemistry, 28 (4). 778-782 doi:10.1002/jcc.20596
Bolotin, A.B., Kuzmenko, V.V., Rossikhin, V.V., Voronkov, E.O. (1994) Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations. Journal of Molecular Structure: THEOCHEM, 311. 233-240 doi:10.1016/s0166-1280(09)80061-4
Rossikhin, Vladimir V., Okovytyy, Sergey I., Kasyan, Lilija I., Voronkov, Eugene O., Umrikhina, Ludmila K., Leszczynski, Jerzy (2002) An Investigation of the17O NMR Chemical Shifts in Oxiranes Using Magnetically Corrected Basis Sets. The Journal of Physical Chemistry A, 106 (16). 4176-4180 doi:10.1021/jp0139080
Voronkov, E. O., Rossikhin, V. V. (1982) Derivative of the bond-order matrix for a perturbation-parameter-dependent basis in calculations of the physical properties of molecules. Theoretical and Experimental Chemistry, 17. 521-524 doi:10.1007/bf00538172
Rossikhin, V. V., Kuz'menko, V. V., Voronkov, E. O., Zaslavskaya, L. I. (1996) Improvement of STO and GTO Basis Set Quality in Calculations of Magnetic Properties by the Coupled and Uncoupled Hartree−Fock Perturbation Theory†. The Journal of Physical Chemistry, 100 (51). 19801-19807 doi:10.1021/jp952799k
Rossikhin, V. V., Voronkov, E. O., Kuz'menko, V. V., Kruglyak, Yu. A. (1996) Quantum Chemical Calculations of Infrared and Raman Intensities for Diatomics on the Basis of the Virial Theorem. The Journal of Physical Chemistry, 100 (15). 6359-6361 doi:10.1021/jp952813t
Voronkov, E. O., Kuz'menko, V. V., Rossikhin, V. V. (1989) Effect of perturbation of the atomic basis on nuclear magnetic shielding constants for small molecules. Theoretical and Experimental Chemistry, 24. 511-515 doi:10.1007/bf00534415
Rossikhin, V.V., Voronkov, E.O., Kuz'menko, V.V. (1995) Method of basis set construction in ab initio calculations of molecular magnetic properties. Journal of Magnetism and Magnetic Materials, 145. 192-194 doi:10.1016/0304-8853(95)00521-8
 
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