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At the DFT level, the best functionals for the calculation of\n                    <jats:sup>31<\/jats:sup>\n                    P NMR chemical shifts are those of Keal and Tozer, KT2 and KT3. Both at the DFT and MP2 levels, the most reliable basis sets are those of Jensen, pcS\u20102 or larger, and those of Pople, 6\u2010311G(d,p) or larger. The reliable basis sets of Dunning's family are those of at least penta\u2010zeta quality that precludes their practical consideration. An encouraging finding is that basically, the locally dense basis set approach resulting in a dramatic decrease in computational cost is justified in the calculation of\n                    <jats:sup>31<\/jats:sup>\n                    P NMR chemical shifts within the 1\u20132\u2010ppm error. Relativistic corrections to\n                    <jats:sup>31<\/jats:sup>\n                    P NMR absolute shielding constants are of major importance reaching about 20\u201330\u2009ppm (ca 7%) improving (not worsening!) the agreement of calculation with experiment. Further better agreement with the experiment by 1\u20132\u2009ppm can be obtained by taking into account solvent effects within the integral equation formalism polarizable continuum model solvation scheme. We recommend the GIAO\u2010DFT\u2010KT2\/pcS\u20103\/\/pcS\u20102 scheme with relativistic corrections and solvent effects taken into account as the most versatile computational scheme for the calculation of\n                    <jats:sup>31<\/jats:sup>\n                    P NMR chemical shifts characterized by a mean absolute error of ca 9\u2009ppm in the range of 550\u2009ppm. Copyright \u00a9 2014 John Wiley &amp; Sons, Ltd.\n                  <\/jats:p>","DOI":"10.1002\/mrc.4122","type":"journal-article","created":{"date-parts":[[2014,8,22]],"date-time":"2014-08-22T20:09:26Z","timestamp":1408738166000},"page":"699-710","source":"Crossref","is-referenced-by-count":43,"title":["Towards the versatile DFT and MP2 computational schemes for\n                    <sup>31<\/sup>\n                    P NMR chemical shifts taking into account relativistic corrections"],"prefix":"10.1002","volume":"52","author":[{"given":"Sergey V.","family":"Fedorov","sequence":"first","affiliation":[{"name":"A. E. Favorsky Irkutsk Institute of Chemistry Siberian Branch of the Russian Academy of Sciences  Favorsky St. 1 664033 Irkutsk Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yury Yu.","family":"Rusakov","sequence":"additional","affiliation":[{"name":"A. E. 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