CCL: How to run a B3LYP-D3 calculation in GAMESS program?

 Sent to CCL by: Christoph Bannwarth [cbannwar!^!uni-bonn.de]
 Dear Maryam,
 according to the GAMESS input documentation, the D3 correction will
 be chosen by default for most functionals when specifying DC in your input.
 To be sure, you should set in the DFT block.
 IDCVER = 3
 Another note:
It seems in GAMESS only the so called zero-damped version of D3 is implemented. 
 In 2011, there has been a revision of the damping function in D3:
 http://onlinelibrary.wiley.com/doi/10.1002/jcc.21759/abstract
 This variant is called the Becke-Johnson damped version of D3.
 It is more physically sound and should be preferred over the zero-damped
variant. Typically, it is abbreviated by D3BJ, D3(BJ) or just D3, as it became the default scheme in recent years. 
 To use it, you can download the standalone D3 code from Grimme's website:
 http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english
Furthermore, it is implemented in the quantum chemistry package ORCA which is free of charge: 
 https://orcaforum.cec.mpg.de/
The latter option might be more convenient to you, if you want to run geometry optimizations with B3LYP-D3BJ. 
 Best regards,
 Christoph
 On 11/17/15 06:41, Yingbin Ge yingbin.ge%x%gmail.com wrote:
 
 Maryam,
If you search for Grimme in the INPUT.DOC file, you will get sth. like the following: 
               empirical dispersion corrections:
 DC     = a flag to turn on Grimme's empirical dispersion
          correction, involving scaled R**(-6) terms.
          Parameters are basis set and functional
          dependent, so they exist for only a few DFTTYP.
          See R.Peverati and K.K.Baldridge J.Chem.Theory
          Comput. 4, 2030(2008) for more values, which can
          be entered using DCPAR.
          (default=.FALSE., except when DFTTYP=B97-D)
          N.B.  This empiricism may also be added to plain
          Hartree-Fock, by choosing DFTTYP=NONE with DC=.T.
 DCOLD  = a flag to use Grimme's original 2004 dispersion
          correction, this forces DC=.T. (default=.FALSE.)
 DCPAR  = Grimme's parameter S6 for scaling a C6 term added
          as an empirical correction to otherwise unchanged
          functionals (showing Grimme's default for S6):
          BLYP(1.20), PBE(0.75), BP86(1.05), TPSS(1.00),
          B3LYP(1.05), B2PLYP(0.55).  For B97-D, the -D also
          changes the original functional, and the scale
          factor is 1.25.  DC works for other functionals,
          if you make up your own value for DCPAR.
 DCEXP  = Grimme's parameter SR to scale the van der Waals
          radii in the damping function.  Relevant if DC=.T.
          (default=1.0, except B2PLYP which uses 1.30)
 Yingbin Ge