VBFile 4-3

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Révision datée du 11 juillet 2012 à 15:20 par Humbel (discussion | contributions)
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return to Tutorial n°4

nh3.inp

 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=1 ITER=50  $END
 $DATA
  BLW-ED Analysis
  C1  
  N   7.0        0.000000    0.000000    0.728869
  H   1.0        0.000000    0.951707    1.095972
  H   1.0        0.824202   -0.475853    1.095972
  H   1.0       -0.824202   -0.475853    1.095972
 $END
 $BLWDAT
 10 21 1
 1 21
 $END 

bh3.inp

 
 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=1 ITER=50  $END
 $DATA
  BLW-ED Analysis
  C1  
  B   5.0        0.000000    0.000000   -0.934793
  H   1.0        0.000000   -1.170908   -1.238679
  H   1.0       -1.014036    0.585454   -1.238679
  H   1.0        1.014036    0.585454   -1.238679
 $END
 $BLWDAT
 8 21 1
 1 21
 $END

nh3-bh3.inp

 
 $CONTRL maxit=200 scftyp=rhf RUNTYP=ENERGY DFTTYP=B3LYP ICHARG=0 $END
 $DFT NRAD0=96 NLEB0=302 NTHE0=12 NPHI0=24  SWOFF=0.0 $END
 $SYSTEM TIMLIM=600000 MEMORY=100000000               $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=2 ITER=50                                $END
 $DATA
  BLW-ED Analysis
  C1  
  N   7.0        0.000000    0.000000    0.728869
  H   1.0        0.000000    0.951707    1.095972
  H   1.0        0.824202   -0.475853    1.095972
  H   1.0       -0.824202   -0.475853    1.095972
  B   5.0        0.000000    0.000000   -0.934793
  H   1.0        0.000000   -1.170908   -1.238679
  H   1.0       -1.014036    0.585454   -1.238679
  H   1.0        1.014036    0.585454   -1.238679
 $END
 $BLWDAT
 10 21 1
 1 21
 8 21 1
 22 42
  0.99270285D+00  0.34632380D-01  0.68107265D-09  0.38668264D-08  0.12681477D-02
  0.38417360D-02 -0.66865030D-09  0.42666765D-08 -0.35413817D-03 -0.81862521D-02
 -0.81862534D-02 -0.82226034D-02  0.84767645D-10 -0.64238892D-10  0.73608322D-09
  0.24461463D-03 -0.37016188D-03  0.24461724D-03 -0.37015640D-03  0.24461722D-03
 -0.37015729D-03
 -0.19953360D+00  0.41686090D+00 -0.12915796D-06  0.41292005D-08  0.10889043D+00
  0.42829332D+00  0.10604036D-05  0.23602156D-05  0.54852782D-01  0.79086381D-02
  0.79087520D-02 -0.76248710D-02 -0.13250978D-06  0.10292422D-06  0.15487951D-06
  0.13931132D+00  0.12868240D-01  0.13931237D+00  0.12871324D-01  0.13931307D+00
  0.12873275D-01
  0.18712915D-06  0.10799244D-05  0.47940405D+00  0.38815028D-01 -0.70528901D-07
 -0.56408334D-05  0.24624529D+00  0.19939248D-01 -0.16147783D-05 -0.11382720D-02
  0.11388618D-02  0.38377984D-06 -0.16235343D-01  0.33078783D-01  0.26782200D-02
  0.22619822D-01  0.15501411D-01  0.23063632D+00  0.15805923D+00 -0.25325459D+00
 -0.17355505D+00
  0.10276833D-06  0.28391766D-05 -0.38815149D-01  0.47940284D+00 -0.13921833D-05
 -0.93063380D-05 -0.19938798D-01  0.24624719D+00 -0.48155916D-05 -0.14059702D-01
  0.14061562D-01 -0.32852065D-06  0.13146411D-02 -0.26783619D-02  0.33076902D-01
  0.27937470D+00  0.19146110D+00 -0.15927481D+00 -0.10914943D+00 -0.12009700D+00
 -0.82302762D-01
  0.71187770D-01 -0.15433502D+00  0.65935081D-07  0.28391872D-05  0.55892764D+00
 -0.31935587D+00  0.93282836D-06  0.31801360D-05  0.47612167D+00 -0.80758974D-02
 -0.80774111D-02  0.39642155D-01 -0.73301813D-07  0.58616254D-07 -0.55284063D-06
  0.61694603D-01  0.62631330D-01  0.61693265D-01  0.62634771D-01  0.61693596D-01
  0.62636564D-01

  0.99274624D+00  0.54532912D-01  0.23170418D-08 -0.93435064D-08  0.90214178D-03
 -0.17799191D-01 -0.31642116D-08 -0.22731687D-07  0.77669754D-03 -0.94250668D-02
 -0.94250583D-02 -0.98990600D-02 -0.45871482D-09  0.37022840D-09  0.28136062D-08
 -0.71826056D-03  0.32866462D-02 -0.71825623D-03  0.32866765D-02 -0.71825703D-03
  0.32866807D-02
 -0.19612979D+00  0.32401747D+00  0.37217909D-06 -0.14393957D-05 -0.51335429D-01
  0.29253235D+00 -0.26576554D-05 -0.63217816D-05  0.11906954D-02  0.18408671D-01
  0.18409831D-01 -0.93760041D-02 -0.22342041D-06  0.12364974D-06  0.74496641D-06
  0.16005014D+00  0.10617988D+00  0.16004944D+00  0.10618308D+00  0.16005024D+00
  0.10618846D+00
 -0.13187301D-05 -0.17388958D-05  0.46877934D-01  0.41073690D+00  0.82945464D-06
  0.19969005D-04  0.16792776D-01  0.14717022D+00 -0.25572556D-05  0.24397412D-01
 -0.24396425D-01 -0.25133394D-06  0.32149404D-02 -0.13077785D-02 -0.11459605D-01
 -0.27533179D+00 -0.28352197D+00  0.11045320D+00  0.11372318D+00  0.16488179D+00
  0.16977506D+00
 -0.22103517D-07 -0.19575858D-05  0.41073807D+00 -0.46877937D-01 -0.83625157D-08
  0.87076552D-05  0.14716459D+00 -0.16793308D-01 -0.19999227D-05 -0.27842059D-02
  0.27842118D-02 -0.34843847D-06  0.28170585D-01 -0.11459681D-01  0.13077742D-02
  0.31423823D-01  0.32357503D-01 -0.25415817D+00 -0.26171806D+00  0.22273334D+00
  0.22934921D+00
  $END

nh3-bh3-deloc.inp

 
this is the delocalized calculation. Can be done within BLW or with standard Gamess.

 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $DFT NRAD0=96 NLEB0=302 NTHE0=12 NPHI0=24  SWOFF=0 $END
 $statpt nstep=100 $end
 $SCF DIRSCF=.true.  FDIFF=.FALSE. $END
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $guess  guess=huckel $end
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $BLW NBLOCK=1 ITER=50  $END
 $DATA
  BLW-ED Analysis
  C1  
  N   7.0        0.000000    0.000000    0.728869
  H   1.0        0.000000    0.951707    1.095972
  H   1.0        0.824202   -0.475853    1.095972
  H   1.0       -0.824202   -0.475853    1.095972
  B   5.0        0.000000    0.000000   -0.934793
  H   1.0        0.000000   -1.170908   -1.238679
  H   1.0       -1.014036    0.585454   -1.238679
  H   1.0        1.014036    0.585454   -1.238679
 $END
 $BLWDAT
 18 42 1
 1 42
 $END

gaussiancube.com

#B3LYP/6-31G(d) 6D Nosymm  Guess=(Cards,only) Cube=(81,Density,Full)

test

0 1
N          0.000000    0.000000    0.728869
H          0.000000    0.951707    1.095972
H          0.824202   -0.475853    1.095972
H         -0.824202   -0.475853    1.095972
B          0.000000    0.000000   -0.934793
H          0.000000   -1.170908   -1.238679
H         -1.014036    0.585454   -1.238679
H          1.014036    0.585454   -1.238679

 (3E20.10)
   1
    0.9926747455E+00    0.3486271161E-01    0.3593065246E-09
    0.3887252782E-07    0.8398088273E-03    0.4264961672E-02
   -0.8515530225E-09   -0.2645923318E-07   -0.2499830664E-03
   -0.8392009642E-02   -0.8392007114E-02   -0.8369371660E-02
    0.4586800156E-10    0.1130703889E-09    0.6468955187E-08
    0.2665442401E-03   -0.4430786909E-03    0.2665511615E-03
   -0.4431053136E-03    0.2665511234E-03   -0.4431058648E-03
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   2
   -0.2049060448E+00    0.4203787217E+00   -0.8007626776E-07
   -0.7780204598E-06    0.8065480026E-01    0.4794493511E+00
    0.5554449361E-06    0.1833787689E-04    0.1520661218E-01
    0.2926105960E-02    0.2929539775E-02    0.1304680911E-02
   -0.6197674941E-07    0.5011810614E-07    0.1903881918E-06
    0.1337621995E+00    0.1644753493E-02    0.1337672562E+00
    0.1657240293E-02    0.1337675609E+00    0.1658317852E-02
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   3
    0.8604809420E-07    0.3750289148E-06    0.4994957637E+00
    0.2205923919E-02   -0.9384348591E-07   -0.2342757838E-05
    0.2822844173E+00    0.1247486150E-02   -0.8372508383E-06
   -0.7152397828E-04    0.7172549119E-04    0.1852921139E-06
   -0.1871045530E-01    0.2467322804E-01    0.1089958883E-03
    0.1214308319E-02    0.6379516898E-03    0.2375097176E+00
    0.1248110580E+00   -0.2387235164E+00   -0.1254463989E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   4
   -0.9814613923E-06   -0.7353327351E-05   -0.2205891136E-02
    0.4995054233E+00   -0.1913983413E-04    0.1662560644E-04
   -0.1247463505E-02    0.2822551701E+00   -0.3251851282E-04
   -0.1620650152E-01    0.1620093160E-01   -0.4538608355E-05
    0.8269901117E-04   -0.1090164559E-03    0.2466745486E-01
    0.2749547320E+00    0.1445043461E+00   -0.1385379316E+00
   -0.7279804729E-01   -0.1364350672E+00   -0.7169433955E-01
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   5
    0.6176571983E-01   -0.8395796198E-01    0.4154738081E-07
    0.3154494994E-04    0.5465079484E+00   -0.3935983050E+00
    0.4844690194E-06   -0.2043617032E-04    0.5276678710E+00
    0.2102603262E-01    0.2102021848E-01    0.2773944599E-02
   -0.4038007180E-07    0.3092648797E-07   -0.5203311182E-06
    0.7331090712E-01    0.6697587263E-01    0.7328026690E-01
    0.6693447145E-01    0.7328040488E-01    0.6693524140E-01
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   6
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.9962558456E+00    0.5159693718E-01    0.5440729568E-09
   -0.3252234807E-07    0.5410900860E-03   -0.1803563715E-01
   -0.1606157162E-08    0.8175627224E-07    0.4785445889E-03
   -0.8550743668E-02   -0.8550661574E-02   -0.9125048280E-02
   -0.2158849263E-09   -0.3009729521E-09    0.1473747030E-07
   -0.1069065067E-02    0.3336940940E-02   -0.1069007209E-02
    0.3336778554E-02   -0.1069007951E-02    0.3336780555E-02
   7
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   -0.1682583747E+00    0.2797143783E+00    0.1768012780E-06
   -0.1714607877E-05   -0.1477227054E+00    0.2562404827E+00
   -0.1821854060E-05   -0.2923007989E-04   -0.1907527847E-01
    0.2222031839E-01    0.2222289426E-01   -0.1759384216E-01
   -0.1458260862E-06    0.6925339890E-07    0.9258889128E-06
    0.1693563992E+00    0.1435838644E+00    0.1693526827E+00
    0.1435992480E+00    0.1693531330E+00    0.1436026245E+00
   8
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   -0.1837552756E-06   -0.1118137091E-05    0.4015038577E+00
    0.3908512646E-02   -0.2726496811E-08    0.6668647198E-05
    0.1572137325E+00    0.1531836965E-02   -0.1086741953E-05
    0.2385140967E-03   -0.2384544094E-03   -0.1866683958E-06
    0.2827512702E-01   -0.5517670407E-02   -0.5379552692E-04
   -0.2651505200E-02   -0.2937290188E-02   -0.2345615904E+00
   -0.2597413351E+00    0.2372129127E+00    0.2626705309E+00
   9
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.2628681770E-05   -0.1149647582E-04    0.3908500212E-02
   -0.4015108129E+00    0.5007438363E-05   -0.1290876182E-05
    0.1532341861E-02   -0.1571486848E+00    0.9891260617E-05
   -0.2448701652E-01    0.2448343594E-01   -0.6999355140E-06
    0.2753682661E-03   -0.5377658935E-04    0.5519598115E-02
    0.2723760658E+00    0.3016686057E+00   -0.1384931403E+00
   -0.1533710684E+00   -0.1339008317E+00   -0.1482888468E+00
   0
test.cube_BLW