VBFile 4-3
Révision datée du 11 juillet 2012 à 15:20 par Humbel (discussion | contributions)
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