From owner-chemistry@ccl.net Sun Aug 14 01:36:33 2005
From: "CCL" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: W:mixed GAMESS input using LANL2DZ ECP
Message-Id: <-28968-050814013539-8897-jTKKlThOvCLwkE03HCXsVw() server.ccl.net>
X-Original-From: "Jonas  Baltrusaitis" <jonas-baltrusaitis() uiowa.edu>


Sent to CCL by: "Jonas  Baltrusaitis" <jonas-baltrusaitis() uiowa.edu>
Hi everybody,

I have this question about setting up a DFT/LANL2DZ ECP in GAMESS-US. I want to leave Ag atom in the input below on LANL2DZ ECP while optimize others at 6-31+G*, so now input becomes a bit confusing. How can I specify this imput? I looked for LANL2DZ ECP in EMSL basis set library, but it gave both LANL2DZ and ECP separately, so I cant just paste contraction coefficients into DATA, as usuall.

! HCO3 efective core potential
 CONTRL SCFTYP=RHF RUNTYP=optimize NZVAR=9 ICHARG=-1 MULT=1 NOSYM=1 
  UNITS=ANGS MAXIT=200 END
 GUESS GUESS=HUCKEL END
 DFT DFTTYP=B3LYP END
 intgrl qfmm=.f. end
 STATPT HESS=Guess opttol= .0005  nprt=-2 npun=-1 NSTEP=200 HSSEND=.T. END
 ZMAT DLC=.T. AUTO=.T. END
 SCF DIRSCF=.T. NPUNCH=2 END
 SYSTEM TIMLIM=99999999 MEMORY=30000000 END
 DATA
 AgCHO3
C1
CARBON      6.0      0.167000000        -2.081999999        -0.571000000
OXYGEN      8.0     -0.925000000        -1.435999999        -0.498000000
OXYGEN      8.0      0.429000000        -3.214999999        -0.864000000
OXYGEN      8.0      1.349327807        -1.137296605        -0.339598338
HYDROGEN    1.0      1.370129714        -3.668591478        -0.808979164
SILVER     47.0      0.026189626        -2.590964786         1.362969250
 END

thanks