Dear sir, Do the both calculation output the singlet state energy? If I want to compare the energy difference of singlet and triplet, which calculated singlet state energy should be used?
thank you for your help. best wishes, vega On 1/13/2010 14:43, Paolo Giannozzi wrote: > On Jan 13, 2010, at 6:41 , vega lew wrote: > > >> I have compare the results of two calculation for singlet state >> with or without the option 'spin=2, multiplicity=1'. >> > they aren't the same. A non-polarized calculation will yield S^2=0, > Sz=0. > A spin-polarized calculation with "multiplicity=1" will yield Sz=0 > but not > necessarily S^2=0. See for instance J. Phys. Chem. B 105, 11227 > (2001) for a nice description of how neglecting to appreciate such > difference may lead to unphysical results. > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ================================================================================== Vega Lew ( weijia liu) Graduate students State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China *********************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China *********************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100113/37edcd45/attachment.htm
