Dielectric Properties at MP2 and CCSD(T) level of theory

You are viewing a single post from the thread title above

Click here for full thread

7:51:58 AM PDT - Mon, Aug 29th 2011
Hi Bert! Thanks for you fast response. I have performed some test calculations for LiF again. The geometry is optimized using the MP2 routine. For the MP2 calculations the polarizabilities are not available using the MP2 routine but the dipole moments are. The result is a dipole moment of -2.424 a.u. (called SCF+MP2 in the output file). For the same geometry the TCE single point calculation results in a value of 2.780 a.u. . The former value is much closer to the experimental result (2.472 a.u.) obtained by Stark-modulated MW spectroscopy (J. Chem. Phys. 38 1203 1963). Therefore I wondered what the difference between the two routines might be? Best wishes Sven

Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC