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Ligne 19 : Ligne 19 :
 
  1 21
 
  1 21
 
  $END </b>
 
  $END </b>
−
</code>
 
−
ORBITALS FROM .blw FILE for this block
 
−
  0.99270285D+00  0.34632386D-01  0.68383712D-09  0.38635831D-08  0.12681481D-02
 
−
  0.38417403D-02 -0.67046830D-09  0.42685492D-08 -0.35413796D-03 -0.81862547D-02
 
−
-0.81862560D-02 -0.82226057D-02  0.84895437D-10 -0.64232839D-10  0.73610684D-09
 
−
  0.24461476D-03 -0.37016262D-03  0.24461738D-03 -0.37015713D-03  0.24461736D-03
 
−
-0.37015802D-03
 
−
-0.19953359D+00  0.41686085D+00 -0.12911911D-06  0.40155335D-08  0.10889041D+00
 
−
  0.42829331D+00  0.10604219D-05  0.23601171D-05  0.54852774D-01  0.79086487D-02
 
−
  0.79087626D-02 -0.76248656D-02 -0.13250165D-06  0.10292701D-06  0.15486197D-06
 
−
  0.13931132D+00  0.12868261D-01  0.13931237D+00  0.12871344D-01  0.13931307D+00
 
−
  0.12873296D-01
 
−
  0.18713303D-06  0.10801288D-05  0.47940138D+00  0.38846364D-01 -0.70638020D-07
 
−
-0.56413583D-05  0.24624398D+00  0.19955348D-01 -0.16150969D-05 -0.11391912D-02
 
−
  0.11397812D-02  0.38374521D-06 -0.16235256D-01  0.33078596D-01  0.26803818D-02
 
−
  0.22638091D-01  0.15513941D-01  0.23062592D+00  0.15805221D+00 -0.25326246D+00
 
−
-0.17356056D+00
 
−
  0.10269433D-06  0.28392615D-05 -0.38846485D-01  0.47940018D+00 -0.13921238D-05
 
−
-0.93057896D-05 -0.19954898D-01  0.24624588D+00 -0.48154613D-05 -0.14059627D-01
 
−
  0.14061487D-01 -0.32853056D-06  0.13157026D-02 -0.26805238D-02  0.33076715D-01
 
−
  0.27937324D+00  0.19146022D+00 -0.15928990D+00 -0.10915984D+00 -0.12008044D+00
 
−
-0.82291473D-01
 
−
  0.71187760D-01 -0.15433496D+00  0.65959497D-07  0.28392312D-05  0.55892759D+00
 
−
-0.31935582D+00  0.93283125D-06  0.31802364D-05  0.47612175D+00 -0.80758984D-02
 
−
-0.80774121D-02  0.39642144D-01 -0.73302631D-07  0.58643553D-07 -0.55288374D-06
 
−
  0.61694601D-01  0.62631284D-01  0.61693264D-01  0.62634726D-01  0.61693595D-01
 
−
  0.62636518D-01
 
 
</pre></html>
 
</pre></html>
 +
 
==bh3.inp==
 
==bh3.inp==
 
<html><pre>  
 
<html><pre>  

Version du 6 juin 2012 à 16:03

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
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  0.62636564D-01
      
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  0.16977506D+00
 -0.22103517D-07 -0.19575858D-05  0.41073807D+00 -0.46877937D-01 -0.83625157D-08
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  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
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  0.92588891D-06  0.16935640D+00  0.14358386D+00  0.16935268D+00  0.14359925D+00
  0.16935313D+00  0.14360262D+00
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  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.26286818D-05 -0.11496476D-04  0.39085002D-02 -0.40151081D+00
  0.50074384D-05 -0.12908762D-05  0.15323419D-02 -0.15714868D+00  0.98912606D-05
 -0.24487017D-01  0.24483436D-01 -0.69993551D-06  0.27536827D-03 -0.53776589D-04
  0.55195981D-02  0.27237607D+00  0.30166861D+00 -0.13849314D+00 -0.15337107D+00
 -0.13390083D+00 -0.14828885D+00

 $END

gaussiancube.com

%mem=333MB
%chk=gaussiancube.chk
#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

Récupérée de « https://wiki.lct.jussieu.fr/workshop/index.php?title=VBFile_4-4&oldid=3880 »