bsse in GAMESS (end)

Assalamu’alaikum warahmatullahi wabarakatuh..

Di tulisan yang sebelumnya kita telah membahas salah satu cara menghitung bsse di GAMESS menggunakan cara yang dikirim Mike Schimdt, nah sekarang kita akan mencoba cara lain.

Pertama-tama kita perlu menghitung delta E(AB) dengan cara E(AB)-EAB(A)-EAB(B) atau energi kompleks dikurangi masing-masing dimernya.

Kedua hitung ‘energi dimer’ dengan salah satunya diganti dengan ghost atom [delta E(AB)^CP]. Di GAMESS untuk membuat ghost atom tinggal mengganti nuclear charge-nya menjadi minus

ketiga BSSE = [delta E(AB)^CP – delta E(AB)

berikut adalah contohnya, BSSE untuk dimer air.

1. optimasi dimer air

! ================================================================
! This file was generated by Gabedit
! ================================================================
$SYSTEM MWORDS=20 $END
$CONTRL RUNTYP=Optimize $END
$STATPT OptTol=1e-5 NStep=500 $END
$CONTRL SCFTYP=RHF $END
$CONTRL MAXIT=200 $END
$CONTRL ICHARG=0 MULT=1 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
$DATA
Molecule specification
C1
O 8.000000 -1.749420 2.664110 0.053710
O 8.000000 -1.056020 -0.837140 -0.111900
H 1.000000 -0.147790 -0.483210 0.062830
H 1.000000 -1.418000 -1.045540 0.785870
H 1.000000 -0.779420 2.664110 0.053710
H 1.000000 -2.072750 2.907160 -0.827920
$END

2. single point dimer air

! File created by MacMolPlt 7.5
$CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=200 MULT=1 $END
$SYSTEM TIMLIM=525600 MEMORY=20000000 PARALL=.TRUE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$GUESS GUESS=MOREAD NORB=10 $END
$SCF DIRSCF=.TRUE. $END
$DATA
Molecule specification
C1
O 8.0 -1.56130 2.17058 0.10759
O 8.0 -0.70173 -0.67246 -0.21148
H 1.0 -0.67251 -1.08214 0.63684
H 1.0 -0.97658 0.22442 -0.07639
H 1.0 -0.92945 2.82549 -0.14340
H 1.0 -2.38183 2.40360 -0.29686
$END
$VEC
1 1 9.94579017E-01 2.10050009E-02-2.43000002E-04 1.15300005E-03-8.67999974E-04
1 2 5.38800005E-03 1.10000001E-04-4.82000003E-04 2.81999994E-04-5.25999989E-04
1 3-9.69999965E-05 4.15999995E-04-2.24000003E-04-4.09500021E-03-4.13999986E-03
1 4-4.17400012E-03 1.99999995E-05 1.89999992E-05-2.99999992E-05-6.60000005E-05
1 5-8.90000010E-05 9.00000032E-06-2.99999992E-05-6.00000021E-06 3.68000008E-04
1 6-3.40000006E-05 1.09000001E-04 1.89999992E-05 1.51000000E-04-3.70000016E-05
1 7 8.19999987E-05 1.25999999E-04-6.09999988E-05-4.40000003E-05-5.09999991E-05
1 8-7.00000010E-06-1.99999999E-06 3.00000011E-06-3.00000011E-06-1.07000000E-04
1 9-1.32000001E-04 1.99999999E-06-3.00000011E-06-7.99999998E-06-1.99999995E-05
1 10-3.46999994E-04 3.48000001E-04 1.70000003E-05-5.70000011E-05-6.00000021E-06
1 11 1.16000003E-04-4.10999986E-04-7.99999998E-06 2.20000002E-04 2.39999994E-04
1 12-8.60000000E-05 1.16000003E-04-4.10999986E-04-7.99999998E-06-2.92000012E-04
1 13 9.10000017E-05-1.40000004E-04
2 1 5.60000008E-05 9.99999997E-07 1.99999999E-06-6.00000021E-06-6.00000021E-06
2 2-1.29999999E-05-6.00000021E-06 1.99999995E-05-9.99999997E-07 5.19999994E-05
2 3-1.29999999E-05 6.80000012E-05-6.39999998E-05 3.50000009E-05 3.09999996E-05
2 4 2.09999998E-05 1.99999999E-06 3.00000011E-06-3.99999999E-06 9.94588971E-01
2 5 2.10209992E-02-3.06000002E-04 5.76000020E-04 1.31199998E-03 5.28400019E-03
2 6 1.02999998E-04-1.97999994E-04-4.29999985E-04-7.84999982E-04-4.50000007E-05
2 7 4.09999993E-05 3.15999991E-04-4.16600006E-03-4.06600023E-03-4.07399982E-03
2 8-3.30000003E-05-3.99999999E-06-2.90000007E-05 7.99999980E-05-3.69999994E-04
2 9-4.50000007E-05 1.20000004E-05-1.61999997E-04 3.34000011E-04 9.60000034E-05
2 10-2.37999993E-04 4.53999994E-04-9.40000027E-05 3.06000002E-04 4.70000014E-05
2 11-1.49999996E-05-5.40000001E-05-7.89999976E-05 1.20000004E-05 4.99999987E-06
2 12-1.99999999E-06-1.49999996E-05-5.40000001E-05-7.89999976E-05-1.20000004E-05
2 13-1.99999999E-06-4.99999987E-06
3 1-2.11409003E-01 4.72407013E-01-1.34640001E-02 6.44780025E-02-4.98300008E-02
3 2 4.30436999E-01-3.73800006E-03 2.00389996E-02-1.97160002E-02 1.49240000E-02
3 3-2.61400011E-03 1.10820001E-02-5.72199980E-03 5.41300001E-03 5.81499981E-03
3 4 2.03399989E-03 2.93999998E-04 1.42600003E-03-3.40200006E-03-1.28920004E-02
3 5 2.76120007E-02-1.70799997E-03 4.30099992E-03 4.33500018E-03 2.78089996E-02
3 6-9.11000010E-04 2.56399997E-03 1.57500000E-03 3.60800000E-03-5.23999974E-04
3 7 1.19999997E-04 4.62900009E-03-5.53000020E-04 2.79000000E-04-1.69000006E-04
3 8-3.25000001E-04-9.99999975E-05 1.44000005E-04 8.49799998E-03-4.33300016E-03
3 9-4.38599987E-03-7.59999966E-05 7.22999976E-04-1.26699999E-03 1.33410003E-02
3 10-8.21999973E-04 8.91499966E-03 3.61999992E-04-1.25800003E-03 3.60000013E-05
3 11 1.46828994E-01-5.33699989E-03 5.46000025E-04-1.85889993E-02-1.63560007E-02
3 12 5.51899988E-03 1.46826997E-01-5.33699989E-03 5.46000025E-04 2.29560006E-02
3 13-4.28800005E-03 9.90800001E-03
4 1 1.39020002E-02-3.26640010E-02 2.10099993E-03-8.51100031E-03 3.51199997E-03
4 2-2.59610005E-02 1.78199995E-03-6.40799990E-03 7.54999986E-04 9.60000046E-03
4 3 5.16999979E-04-9.49000008E-04-2.28899997E-03-1.16700004E-03-2.20000002E-05
4 4-1.10999995E-03-4.93000029E-04-1.93000000E-04 5.79999993E-04-2.11257994E-01
4 5 4.71046001E-01-1.81750003E-02 3.52369994E-02 7.49920011E-02 4.34230000E-01
4 6-8.46299995E-03 1.82419997E-02 2.98829991E-02 2.26070005E-02-1.99900009E-03
4 7 4.00400022E-03 7.89999962E-03 2.01999996E-04 5.95699996E-03 6.47900021E-03
4 8-2.18500011E-03-9.56000003E-04 3.81999998E-04 1.49391994E-01-3.13799991E-03
4 9 2.72300001E-03-1.41300005E-03 1.28220003E-02-2.18380000E-02 1.43561006E-01
4 10-1.91670004E-02 9.87999956E-04 7.04699988E-03-2.37830002E-02-1.29900000E-03
4 11-1.06800003E-02-3.92299984E-03-1.64200005E-03 1.21000002E-03 1.29499997E-03
4 12-3.12999997E-04-1.06800003E-02-3.92299984E-03-1.64300005E-03-1.62600004E-03
4 13 4.71000007E-04-6.13000011E-04
5 1 0.00000000E+00-9.99999997E-07 4.86773998E-01 1.41403005E-01 5.14310002E-02
5 2-3.00000011E-06 2.68254995E-01 7.79260024E-02 2.83429995E-02-0.00000000E+00
5 3-6.17899979E-03-1.79400004E-03-6.53000025E-04-8.40099994E-03 1.17880004E-02
5 4-3.38699995E-03 2.20199991E-02-1.90169998E-02-2.89999996E-03-0.00000000E+00
5 5 9.99999997E-07 3.36600002E-03 9.74999974E-04 3.56000004E-04 9.99999997E-07
5 6 2.81400001E-03 8.15999985E-04 2.97999999E-04-0.00000000E+00 7.84999982E-04
5 7 2.28000004E-04 8.29999990E-05-2.22000002E-04 1.90000006E-04 3.30000003E-05
5 8 3.39999999E-04 1.65000005E-04 9.20000020E-05 9.99999997E-07 9.99999997E-07
5 9 0.00000000E+00 5.29999998E-05 1.49999996E-05 6.00000021E-06-1.99999999E-06
5 10-9.99999997E-07 0.00000000E+00 5.13000006E-04 1.49000000E-04 5.40000001E-05
5 11 2.41032004E-01 1.11672997E-01 1.86700001E-02-8.67300015E-03-1.84279997E-02
5 12 9.87100042E-03-2.41029993E-01-1.11674003E-01-1.86700001E-02-1.50279999E-02
5 13 1.15430001E-02-1.23760002E-02
6 1-6.82300003E-03 1.63330007E-02 2.99830008E-02-1.09911002E-01 1.84359998E-02
6 2 3.05870008E-02 1.99640002E-02-7.17630014E-02 8.36400036E-03 1.89670008E-02
6 3 2.78200000E-03-8.62199999E-03-2.63400003E-03 5.77999977E-04-1.04200002E-03
6 4 7.37999973E-04 8.29999990E-05-1.21400005E-03 4.07599984E-03 1.48000006E-04
6 5-2.89499993E-03-1.00519001E-01 4.27614003E-01-2.23952994E-01 1.26419999E-02
6 6-5.69010004E-02 2.39720002E-01-1.20352998E-01 6.40799990E-03 9.15999990E-04
6 7-5.23300003E-03 5.70899993E-03 1.25299999E-03 1.92040000E-02-2.33389996E-02
6 8-8.75100028E-03-2.54100002E-03 1.80690009E-02-2.34818995E-01-1.19919002E-01
6 9-2.47409996E-02-1.75299996E-03-1.73899997E-03 2.13329997E-02 2.34656006E-01
6 10 9.24040005E-02 2.55430005E-02 6.39399979E-03-1.82990003E-02-1.01810005E-02
6 11-2.85039991E-02-1.76240001E-02-3.34100006E-03 3.90499993E-03-9.40000027E-05
6 12-5.93999983E-04-2.85069998E-02-1.76270008E-02-3.34200007E-03-3.06000002E-03
6 13-2.11600005E-03-1.33000000E-03
7 1 6.25839978E-02-1.52992994E-01-9.35899988E-02 4.32307988E-01-3.02772999E-01
7 2-2.52487004E-01-6.34849966E-02 2.89676011E-01-1.95547000E-01-4.36119996E-02
7 3-8.51699989E-03 4.02030014E-02-2.98919994E-02-7.05099991E-03 8.90200026E-03
7 4 1.84999997E-04-3.26699996E-03 5.12999995E-03-2.08480004E-02-2.12420002E-02
7 5 5.29789999E-02 1.14199996E-03 5.12740016E-02-1.51545003E-01 7.87499994E-02
7 6 2.49100011E-03 2.54229996E-02-9.33339968E-02 2.38520000E-02 1.35799998E-03
7 7-4.01900010E-03-1.79400004E-03 4.26199986E-03 4.92900005E-03-7.67299999E-03
7 8-2.39999994E-04 1.36200001E-03 3.58999998E-04-7.92680010E-02-5.49289994E-02
7 9-5.34299994E-03 4.32000001E-04-3.40500008E-03 5.26800007E-03 1.13329999E-02
7 10 4.30800021E-03-9.60000034E-05 1.82799995E-03-4.22400003E-03-5.68199996E-03
7 11 1.35683000E-01 7.07020015E-02 2.73300009E-03-1.63320005E-02-4.90000006E-04
7 12-4.30299994E-03 1.35685995E-01 7.07079992E-02 2.73500010E-03 1.45739997E-02
7 13 8.48700013E-03-1.03699998E-03
8 1 1.86069999E-02-4.65259999E-02 3.53659987E-02-2.39109993E-02-2.68965006E-01
8 2-7.62810037E-02 2.63509993E-02-2.24489998E-02-1.87673002E-01-1.25580002E-02
8 3 6.43400010E-03-1.25439996E-02-2.64459997E-02-3.62699991E-03-3.13100009E-03
8 4 6.90300018E-03 7.30000029E-04 9.61999991E-04-7.61999981E-03 5.98790012E-02
8 5-1.50644004E-01-1.09687001E-01 2.16030002E-01 4.43325996E-01-2.30667993E-01
8 6-7.34170005E-02 1.47942007E-01 2.87548006E-01-3.52259986E-02-1.19470004E-02
8 7 2.61429995E-02 4.11139987E-02-1.34979999E-02-4.30600019E-03 1.53299998E-02
8 8-5.23300003E-03-7.79999979E-03 1.38649996E-02 1.32431000E-01 8.18590000E-02
8 9 6.92299986E-03-4.17600013E-03 1.56020001E-02-3.37100006E-03 1.24724999E-01
8 10 4.12769988E-02-1.23100001E-02 2.09599989E-03-1.11149997E-02 1.07000005E-02
8 11 3.21439989E-02 2.34040003E-02 3.40500008E-03-2.17500003E-03-4.23899991E-03
8 12-7.73499999E-03 3.21430005E-02 2.33980007E-02 3.40100005E-03 5.53599978E-03
8 13-1.99900009E-03-6.92000007E-03
9 1 4.34699981E-03-7.87699968E-03-1.47292003E-01 3.41170996E-01 4.56066012E-01
9 2-2.09330004E-02-1.05470002E-01 2.44317994E-01 3.26516986E-01-5.62810004E-02
9 3-2.33379994E-02 5.49039990E-02 6.99390024E-02 2.95499992E-03 1.81270000E-02
9 4-1.76710002E-02-6.05899980E-03 9.96000017E-04 4.63100011E-03 2.06060000E-02
9 5-4.52000014E-02-6.17959984E-02 1.52711004E-01 1.64676994E-01-1.05977997E-01
9 6-3.63270007E-02 8.53660032E-02 1.08891003E-01-2.02549994E-02-6.85200002E-03
9 7 1.76040009E-02 1.64240003E-02-2.34699994E-03 6.40999991E-04 7.69100012E-03
9 8-2.12599989E-03-3.61900008E-03 7.87100010E-03 2.96480004E-02 1.71440002E-02
9 9 1.49099994E-03-2.25399993E-03 7.23099988E-03 1.44699996E-03 7.19190016E-02
9 10 7.59389997E-02 4.76599997E-03 2.75500002E-03-1.08770002E-02 3.82099999E-03
9 11 6.57200022E-03 2.27700006E-02 3.14499997E-03-5.45000006E-03 1.06990002E-02
9 12 1.57239996E-02 6.57200022E-03 2.27700006E-02 3.14499997E-03-4.20700014E-03
9 13 1.10600004E-02 1.58559997E-02
10 1 9.99999997E-07-1.99999999E-06-6.44499995E-03-1.86800002E-03-6.84000028E-04
10 2-3.99999999E-06-2.01299996E-03-5.82000008E-04-2.14999993E-04-9.99999997E-07
10 3 1.74540002E-02 5.06900018E-03 1.84499996E-03 3.88999993E-04-3.68000008E-04
10 4-2.09999998E-05-6.67000015E-04-9.00000014E-05-1.11000001E-04-0.00000000E+00
10 5 0.00000000E+00 6.05452001E-01 1.75889999E-01 6.40890002E-02 0.00000000E+00
10 6 4.31713015E-01 1.25416994E-01 4.56979983E-02-0.00000000E+00 8.67120028E-02
10 7 2.51909997E-02 9.17799957E-03-9.07099992E-03 5.10799978E-03 3.96300014E-03
10 8 8.63000005E-03 2.10619997E-02 7.35400012E-03 0.00000000E+00 9.99999997E-07
10 9 1.99999999E-06 2.11960003E-02 6.15799986E-03 2.24400009E-03 9.99999997E-07
10 10-9.99999997E-07-3.99999999E-06 2.01660004E-02 5.85799990E-03 2.13499996E-03
10 11-3.43900011E-03-1.57110002E-02-7.72400014E-03 2.43000002E-04 5.22000017E-04
10 12-2.55999999E-04 3.44099989E-03 1.57159995E-02 7.72600016E-03 4.29000007E-04
10 13-3.26000008E-04 3.26999987E-04
$END

3. single point air 1, air 2 dihapus
! File created by MacMolPlt 7.5
$CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=200 MULT=1 $END
$SYSTEM TIMLIM=525600 MEMORY=20000000 PARALL=.TRUE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$SCF DIRSCF=.TRUE. $END
$DATA
Molecule specification
C1
O 8.0 -0.70173 -0.67246 -0.21148
H 1.0 -0.67251 -1.08214 0.63684
H 1.0 -0.97658 0.22442 -0.07639
$END

untuk air 2 langkahnya sama, hapus air 1 dari dimer air

4. single point air 1 dengan ghost atom untuk air 2.

! File created by MacMolPlt 7.5
$CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=200 MULT=1 $END
$SYSTEM TIMLIM=525600 MEMORY=20000000 PARALL=.TRUE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$GUESS GUESS=MOREAD NORB=10 $END
$SCF DIRSCF=.TRUE. $END
$DATA
Molecule specification
C1
O -8.0 -1.56130 2.17058 0.10759
O 8.0 -0.70173 -0.67246 -0.21148
H 1.0 -0.67251 -1.08214 0.63684
H 1.0 -0.97658 0.22442 -0.07639
H -1.0 -0.92945 2.82549 -0.14340
H -1.0 -2.38183 2.40360 -0.29686
$END
$VEC
1 1 9.94579017E-01 2.10050009E-02-2.43000002E-04 1.15300005E-03-8.67999974E-04
1 2 5.38800005E-03 1.10000001E-04-4.82000003E-04 2.81999994E-04-5.25999989E-04
1 3-9.69999965E-05 4.15999995E-04-2.24000003E-04-4.09500021E-03-4.13999986E-03
1 4-4.17400012E-03 1.99999995E-05 1.89999992E-05-2.99999992E-05-6.60000005E-05
1 5-8.90000010E-05 9.00000032E-06-2.99999992E-05-6.00000021E-06 3.68000008E-04
1 6-3.40000006E-05 1.09000001E-04 1.89999992E-05 1.51000000E-04-3.70000016E-05
1 7 8.19999987E-05 1.25999999E-04-6.09999988E-05-4.40000003E-05-5.09999991E-05
1 8-7.00000010E-06-1.99999999E-06 3.00000011E-06-3.00000011E-06-1.07000000E-04
1 9-1.32000001E-04 1.99999999E-06-3.00000011E-06-7.99999998E-06-1.99999995E-05
1 10-3.46999994E-04 3.48000001E-04 1.70000003E-05-5.70000011E-05-6.00000021E-06
1 11 1.16000003E-04-4.10999986E-04-7.99999998E-06 2.20000002E-04 2.39999994E-04
1 12-8.60000000E-05 1.16000003E-04-4.10999986E-04-7.99999998E-06-2.92000012E-04
1 13 9.10000017E-05-1.40000004E-04
2 1 5.60000008E-05 9.99999997E-07 1.99999999E-06-6.00000021E-06-6.00000021E-06
2 2-1.29999999E-05-6.00000021E-06 1.99999995E-05-9.99999997E-07 5.19999994E-05
2 3-1.29999999E-05 6.80000012E-05-6.39999998E-05 3.50000009E-05 3.09999996E-05
2 4 2.09999998E-05 1.99999999E-06 3.00000011E-06-3.99999999E-06 9.94588971E-01
2 5 2.10209992E-02-3.06000002E-04 5.76000020E-04 1.31199998E-03 5.28400019E-03
2 6 1.02999998E-04-1.97999994E-04-4.29999985E-04-7.84999982E-04-4.50000007E-05
2 7 4.09999993E-05 3.15999991E-04-4.16600006E-03-4.06600023E-03-4.07399982E-03
2 8-3.30000003E-05-3.99999999E-06-2.90000007E-05 7.99999980E-05-3.69999994E-04
2 9-4.50000007E-05 1.20000004E-05-1.61999997E-04 3.34000011E-04 9.60000034E-05
2 10-2.37999993E-04 4.53999994E-04-9.40000027E-05 3.06000002E-04 4.70000014E-05
2 11-1.49999996E-05-5.40000001E-05-7.89999976E-05 1.20000004E-05 4.99999987E-06
2 12-1.99999999E-06-1.49999996E-05-5.40000001E-05-7.89999976E-05-1.20000004E-05
2 13-1.99999999E-06-4.99999987E-06
3 1-2.11409003E-01 4.72407013E-01-1.34640001E-02 6.44780025E-02-4.98300008E-02
3 2 4.30436999E-01-3.73800006E-03 2.00389996E-02-1.97160002E-02 1.49240000E-02
3 3-2.61400011E-03 1.10820001E-02-5.72199980E-03 5.41300001E-03 5.81499981E-03
3 4 2.03399989E-03 2.93999998E-04 1.42600003E-03-3.40200006E-03-1.28920004E-02
3 5 2.76120007E-02-1.70799997E-03 4.30099992E-03 4.33500018E-03 2.78089996E-02
3 6-9.11000010E-04 2.56399997E-03 1.57500000E-03 3.60800000E-03-5.23999974E-04
3 7 1.19999997E-04 4.62900009E-03-5.53000020E-04 2.79000000E-04-1.69000006E-04
3 8-3.25000001E-04-9.99999975E-05 1.44000005E-04 8.49799998E-03-4.33300016E-03
3 9-4.38599987E-03-7.59999966E-05 7.22999976E-04-1.26699999E-03 1.33410003E-02
3 10-8.21999973E-04 8.91499966E-03 3.61999992E-04-1.25800003E-03 3.60000013E-05
3 11 1.46828994E-01-5.33699989E-03 5.46000025E-04-1.85889993E-02-1.63560007E-02
3 12 5.51899988E-03 1.46826997E-01-5.33699989E-03 5.46000025E-04 2.29560006E-02
3 13-4.28800005E-03 9.90800001E-03
4 1 1.39020002E-02-3.26640010E-02 2.10099993E-03-8.51100031E-03 3.51199997E-03
4 2-2.59610005E-02 1.78199995E-03-6.40799990E-03 7.54999986E-04 9.60000046E-03
4 3 5.16999979E-04-9.49000008E-04-2.28899997E-03-1.16700004E-03-2.20000002E-05
4 4-1.10999995E-03-4.93000029E-04-1.93000000E-04 5.79999993E-04-2.11257994E-01
4 5 4.71046001E-01-1.81750003E-02 3.52369994E-02 7.49920011E-02 4.34230000E-01
4 6-8.46299995E-03 1.82419997E-02 2.98829991E-02 2.26070005E-02-1.99900009E-03
4 7 4.00400022E-03 7.89999962E-03 2.01999996E-04 5.95699996E-03 6.47900021E-03
4 8-2.18500011E-03-9.56000003E-04 3.81999998E-04 1.49391994E-01-3.13799991E-03
4 9 2.72300001E-03-1.41300005E-03 1.28220003E-02-2.18380000E-02 1.43561006E-01
4 10-1.91670004E-02 9.87999956E-04 7.04699988E-03-2.37830002E-02-1.29900000E-03
4 11-1.06800003E-02-3.92299984E-03-1.64200005E-03 1.21000002E-03 1.29499997E-03
4 12-3.12999997E-04-1.06800003E-02-3.92299984E-03-1.64300005E-03-1.62600004E-03
4 13 4.71000007E-04-6.13000011E-04
5 1 0.00000000E+00-9.99999997E-07 4.86773998E-01 1.41403005E-01 5.14310002E-02
5 2-3.00000011E-06 2.68254995E-01 7.79260024E-02 2.83429995E-02-0.00000000E+00
5 3-6.17899979E-03-1.79400004E-03-6.53000025E-04-8.40099994E-03 1.17880004E-02
5 4-3.38699995E-03 2.20199991E-02-1.90169998E-02-2.89999996E-03-0.00000000E+00
5 5 9.99999997E-07 3.36600002E-03 9.74999974E-04 3.56000004E-04 9.99999997E-07
5 6 2.81400001E-03 8.15999985E-04 2.97999999E-04-0.00000000E+00 7.84999982E-04
5 7 2.28000004E-04 8.29999990E-05-2.22000002E-04 1.90000006E-04 3.30000003E-05
5 8 3.39999999E-04 1.65000005E-04 9.20000020E-05 9.99999997E-07 9.99999997E-07
5 9 0.00000000E+00 5.29999998E-05 1.49999996E-05 6.00000021E-06-1.99999999E-06
5 10-9.99999997E-07 0.00000000E+00 5.13000006E-04 1.49000000E-04 5.40000001E-05
5 11 2.41032004E-01 1.11672997E-01 1.86700001E-02-8.67300015E-03-1.84279997E-02
5 12 9.87100042E-03-2.41029993E-01-1.11674003E-01-1.86700001E-02-1.50279999E-02
5 13 1.15430001E-02-1.23760002E-02
6 1-6.82300003E-03 1.63330007E-02 2.99830008E-02-1.09911002E-01 1.84359998E-02
6 2 3.05870008E-02 1.99640002E-02-7.17630014E-02 8.36400036E-03 1.89670008E-02
6 3 2.78200000E-03-8.62199999E-03-2.63400003E-03 5.77999977E-04-1.04200002E-03
6 4 7.37999973E-04 8.29999990E-05-1.21400005E-03 4.07599984E-03 1.48000006E-04
6 5-2.89499993E-03-1.00519001E-01 4.27614003E-01-2.23952994E-01 1.26419999E-02
6 6-5.69010004E-02 2.39720002E-01-1.20352998E-01 6.40799990E-03 9.15999990E-04
6 7-5.23300003E-03 5.70899993E-03 1.25299999E-03 1.92040000E-02-2.33389996E-02
6 8-8.75100028E-03-2.54100002E-03 1.80690009E-02-2.34818995E-01-1.19919002E-01
6 9-2.47409996E-02-1.75299996E-03-1.73899997E-03 2.13329997E-02 2.34656006E-01
6 10 9.24040005E-02 2.55430005E-02 6.39399979E-03-1.82990003E-02-1.01810005E-02
6 11-2.85039991E-02-1.76240001E-02-3.34100006E-03 3.90499993E-03-9.40000027E-05
6 12-5.93999983E-04-2.85069998E-02-1.76270008E-02-3.34200007E-03-3.06000002E-03
6 13-2.11600005E-03-1.33000000E-03
7 1 6.25839978E-02-1.52992994E-01-9.35899988E-02 4.32307988E-01-3.02772999E-01
7 2-2.52487004E-01-6.34849966E-02 2.89676011E-01-1.95547000E-01-4.36119996E-02
7 3-8.51699989E-03 4.02030014E-02-2.98919994E-02-7.05099991E-03 8.90200026E-03
7 4 1.84999997E-04-3.26699996E-03 5.12999995E-03-2.08480004E-02-2.12420002E-02
7 5 5.29789999E-02 1.14199996E-03 5.12740016E-02-1.51545003E-01 7.87499994E-02
7 6 2.49100011E-03 2.54229996E-02-9.33339968E-02 2.38520000E-02 1.35799998E-03
7 7-4.01900010E-03-1.79400004E-03 4.26199986E-03 4.92900005E-03-7.67299999E-03
7 8-2.39999994E-04 1.36200001E-03 3.58999998E-04-7.92680010E-02-5.49289994E-02
7 9-5.34299994E-03 4.32000001E-04-3.40500008E-03 5.26800007E-03 1.13329999E-02
7 10 4.30800021E-03-9.60000034E-05 1.82799995E-03-4.22400003E-03-5.68199996E-03
7 11 1.35683000E-01 7.07020015E-02 2.73300009E-03-1.63320005E-02-4.90000006E-04
7 12-4.30299994E-03 1.35685995E-01 7.07079992E-02 2.73500010E-03 1.45739997E-02
7 13 8.48700013E-03-1.03699998E-03
8 1 1.86069999E-02-4.65259999E-02 3.53659987E-02-2.39109993E-02-2.68965006E-01
8 2-7.62810037E-02 2.63509993E-02-2.24489998E-02-1.87673002E-01-1.25580002E-02
8 3 6.43400010E-03-1.25439996E-02-2.64459997E-02-3.62699991E-03-3.13100009E-03
8 4 6.90300018E-03 7.30000029E-04 9.61999991E-04-7.61999981E-03 5.98790012E-02
8 5-1.50644004E-01-1.09687001E-01 2.16030002E-01 4.43325996E-01-2.30667993E-01
8 6-7.34170005E-02 1.47942007E-01 2.87548006E-01-3.52259986E-02-1.19470004E-02
8 7 2.61429995E-02 4.11139987E-02-1.34979999E-02-4.30600019E-03 1.53299998E-02
8 8-5.23300003E-03-7.79999979E-03 1.38649996E-02 1.32431000E-01 8.18590000E-02
8 9 6.92299986E-03-4.17600013E-03 1.56020001E-02-3.37100006E-03 1.24724999E-01
8 10 4.12769988E-02-1.23100001E-02 2.09599989E-03-1.11149997E-02 1.07000005E-02
8 11 3.21439989E-02 2.34040003E-02 3.40500008E-03-2.17500003E-03-4.23899991E-03
8 12-7.73499999E-03 3.21430005E-02 2.33980007E-02 3.40100005E-03 5.53599978E-03
8 13-1.99900009E-03-6.92000007E-03
9 1 4.34699981E-03-7.87699968E-03-1.47292003E-01 3.41170996E-01 4.56066012E-01
9 2-2.09330004E-02-1.05470002E-01 2.44317994E-01 3.26516986E-01-5.62810004E-02
9 3-2.33379994E-02 5.49039990E-02 6.99390024E-02 2.95499992E-03 1.81270000E-02
9 4-1.76710002E-02-6.05899980E-03 9.96000017E-04 4.63100011E-03 2.06060000E-02
9 5-4.52000014E-02-6.17959984E-02 1.52711004E-01 1.64676994E-01-1.05977997E-01
9 6-3.63270007E-02 8.53660032E-02 1.08891003E-01-2.02549994E-02-6.85200002E-03
9 7 1.76040009E-02 1.64240003E-02-2.34699994E-03 6.40999991E-04 7.69100012E-03
9 8-2.12599989E-03-3.61900008E-03 7.87100010E-03 2.96480004E-02 1.71440002E-02
9 9 1.49099994E-03-2.25399993E-03 7.23099988E-03 1.44699996E-03 7.19190016E-02
9 10 7.59389997E-02 4.76599997E-03 2.75500002E-03-1.08770002E-02 3.82099999E-03
9 11 6.57200022E-03 2.27700006E-02 3.14499997E-03-5.45000006E-03 1.06990002E-02
9 12 1.57239996E-02 6.57200022E-03 2.27700006E-02 3.14499997E-03-4.20700014E-03
9 13 1.10600004E-02 1.58559997E-02
10 1 9.99999997E-07-1.99999999E-06-6.44499995E-03-1.86800002E-03-6.84000028E-04
10 2-3.99999999E-06-2.01299996E-03-5.82000008E-04-2.14999993E-04-9.99999997E-07
10 3 1.74540002E-02 5.06900018E-03 1.84499996E-03 3.88999993E-04-3.68000008E-04
10 4-2.09999998E-05-6.67000015E-04-9.00000014E-05-1.11000001E-04-0.00000000E+00
10 5 0.00000000E+00 6.05452001E-01 1.75889999E-01 6.40890002E-02 0.00000000E+00
10 6 4.31713015E-01 1.25416994E-01 4.56979983E-02-0.00000000E+00 8.67120028E-02
10 7 2.51909997E-02 9.17799957E-03-9.07099992E-03 5.10799978E-03 3.96300014E-03
10 8 8.63000005E-03 2.10619997E-02 7.35400012E-03 0.00000000E+00 9.99999997E-07
10 9 1.99999999E-06 2.11960003E-02 6.15799986E-03 2.24400009E-03 9.99999997E-07
10 10-9.99999997E-07-3.99999999E-06 2.01660004E-02 5.85799990E-03 2.13499996E-03
10 11-3.43900011E-03-1.57110002E-02-7.72400014E-03 2.43000002E-04 5.22000017E-04
10 12-2.55999999E-04 3.44099989E-03 1.57159995E-02 7.72600016E-03 4.29000007E-04
10 13-3.26000008E-04 3.26999987E-04
$END

5. untuk ghost atom air 2, langkahnya sama

kemudian kita hitung BSSE (dalam kj/mol) bsse = energi cp AB – energi AB

energi dimer (hartree) | energi air 1(hartree)| energi air 2(hartree)
-152.0706269759 | -76.0312856175 | -76.0313067324

energi AB(hartree)
-0.008034626

energi dimer (hartree) | energi air 1 ghost(hartree) | energi air 2 ghost(hartree)
-152.0706269759 | -76.0314934397 | -76.0320855743

energi cp AB(hartree)
-0.0070479619

bsse(kJ/mol)
2.5904865945

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