RE: W:mixed GAMESS input using LANL2DZ ECP

 Sent to CCL by: "Noko Phala" [nphala_-_angloresearch.com]
 The portion below shows a UO2 molecule with LanL2DZ basis/ECP
 combination on U and a triple-zeta basis on the oxygen atoms. Hope it
 helps.
 U         92.0  -0.0000000934   0.1666684376   0.0000000000
  S   4
   1        2.444000000         0.2802780000
   2        1.433000000         -1.323110000
   3       0.6677000000          1.394999000
   4       0.2556000000         0.4531230000
  S   5
   1        2.444000000        -0.8375400000E-01
   2        1.433000000         0.6082360000
   3       0.6677000000        -0.8184330000
   4       0.2556000000        -0.9057530000
   5       0.1200000000          1.234020000
  S   1
   1       0.4000000000E-01      1.000000000
  P   3
   1        1.138000000        -0.5581500000
   2       0.6874000000         0.9701720000
   3       0.2506000000         0.5419030000
  P   4
   1        1.138000000         0.2257630000
   2       0.6874000000        -0.4204690000
   3       0.2506000000        -0.5459030000
   4       0.1200000000         0.7429360000
  P   1
   1       0.4000000000E-01      1.000000000
  D   1
   1       0.3826000000          1.000000000
  D   1
   1       0.1473000000          1.000000000
  F   2
   1        4.113000000         0.2189930000
   2        1.697000000         0.4595390000
  F   2
   1       0.6774000000         0.4216990000
   2       0.2510000000         0.1790660000
 O 8.0    1.8892462012   0.1666655491   0.0000000000
  TZV
 O 8.0    -1.8892461064   0.1666660133   0.0000000000
  TZV
  $END
  $ECP
 U-ECP  GEN 78    4
  7      ----- g potential     -----
      -0.22527100  0        4.51627250
     -53.78057010  1      368.68769520
    -516.30520530  2      112.75767080
    -202.67382220  2       30.20329150
     -62.56440490  2       10.29783550
     -21.55895590  2        3.49105150
      -1.53905450  2        1.26683910
  8      ----- s-g potential   -----
       2.61188160  0      257.35294420
      81.23566570  1       83.16054280
     353.24653640  2       29.72005130
     311.92922340  2        6.24821320
    -423.55257950  2        4.16346720
     293.21608360  2        3.00015110
     -21.34425520  2        1.56000000
       1.66925480  2        0.87000000
  8      ----- p-g potential   -----
       1.84143880  0      288.72982500
      75.70547550  1       76.78384200
     288.46016740  2       24.82520030
     250.72894290  2        5.12487350
    -318.89680610  2        3.76033000
     160.08449240  2        2.97617060
      33.78018910  2        1.99190170
      -2.06999970  2        0.97388320
  6      ----- d-g potential   -----
       2.90820640  0      350.46994070
      74.35776280  1      166.70913010
     587.11403290  2       85.82061190
     317.25436790  2       26.98422550
     102.84221170  2        7.15655920
      22.42142780  2        1.28408550
  7      ----- f-g potential   -----
       3.93503390  0      251.26707540
      64.94341200  1      108.01092180
     265.18047760  2      114.80218950
     389.42840900  2       39.91125450
     153.47672210  2       11.90397840
      12.08074440  2        3.38507720
      -1.35101380  2        1.26776070
 O-ECP NONE
 O-ECP NONE
  $END
 Dr Noko Phala
 Process Research
 Anglo Research
 PO Box 106 Crown Mines 2025
 Republic of South Africa
 Tel: +27 (11) 377 4817
 e-mail: nphala_-_angloresearch.com
 -----Original Message-----
 From: owner-chemistry_-_ccl.net [mailto:owner-chemistry_-_ccl.net]
 Sent: Sunday, August 14, 2005 7:50 AM
 To: Noko Phala
 Subject: CCL: W:mixed GAMESS input using LANL2DZ ECP
 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