Example: Charge transfer integrals Alq3 dimer¶

Download TransferIntegrals_dimer_Alq3.run
#! /bin/sh

# DFTB can calculate charge transfer integrals, that are needed in
# approximate methods that model charge transport properties. The molecular
# system typically should be build from 2 fragments. In this example charge
# transfer integrals are calculated between two Alq3 molecules. First these two
# molecules are calculated.
# Next the dimer is calculated and the charge transfer integrals between the
# two Alq3 molecules are calculated.

AMS_JOBNAME=Alq3_1 "$AMSBIN/ams" << eor
Task SinglePoint
System
    Atoms
        C -1.2532452927 -4.2436531593 -5.6800115371
        C -1.6002356129 -3.628630899 -4.4625616847
        C -2.3166627009 -2.4309877283 -4.466594504
        C -2.6682692402 -1.8439166714 -5.756213841
        C -2.3561928593 -2.5170678195 -6.9843208241
        C -1.6512696758 -3.719830858 -6.9292054573
        C -2.6855114248 -1.7317753464 -3.3190778499
        C -3.3657320612 -0.5091752474 -3.4487721821
        C -3.6488978399 0.0190863447 -4.721744153
        C -6.9109250076 -0.5684531166 -11.3009872376
        C -5.5931161268 -0.1386952767 -11.1096306784
        C -5.0031197614 -0.304079768 -9.7837558297
        C -4.797153712 0.4447445829 -12.0961575197
        C -3.491952356 0.8534249078 -11.7692364116
        C -5.7470889275 -0.8818427552 -8.714163041500001
        C -1.521921939 1.464639922 -7.5667098728
        C -0.3075775491 2.1388971292 -7.6202165725
        C -0.2664221476 3.5171932557 -7.3450676891
        C -1.4267805963 4.251590413 -7.0047721214
        C -2.6719288124 3.6116632702 -6.9646019681
        C -2.7134395057 2.1895131201 -7.2740406478
        C -3.8852239978 4.2286266521 -6.6524870999
        C -5.0659713795 3.4588503508 -6.6506804594
        C -5.0388377042 2.0959764695 -6.9959791168
        C -2.9889404515 0.6766722553 -10.4634123477
        C -7.0510398913 -1.3002598893 -8.9510803531
        C -7.6304496018 -1.1364330624 -10.2294791139
        H -0.657764429 -5.1369220894 -5.6458579041
        H -1.2764482466 -4.0710495244 -3.5280887931
        H -1.3719846126 -4.2251249904 -7.8450077468
        H -2.4367067302 -2.1213847714 -2.3423018403
        H -3.6490248057 0.0467413072 -2.5658320516
        H -4.1461918087 0.9740729641 -4.7864213104
        H 0.597333457 1.6066837659 -7.8875907242
        H 0.679611233 4.0219553084 -7.444720368
        H -1.3549091409 5.3160323625 -6.8170100952
        H -3.919614268 5.2837735636 -6.4149944649
        H -6.0041856891 3.9054265542 -6.3685046202
        H -5.9539388661 1.5175984809 -6.9886625981
        H -7.598853678 -1.7608423553 -8.148837203799999
        H -8.6430324336 -1.4788592006 -10.4034071424
        H -7.376351861 -0.4808003889 -12.2746522104
        H -5.1822456956 0.5984619047 -13.0969032753
        H -2.8771937878 1.3227485141 -12.5240563582
        H -1.9932606643 1.025104893 -10.2292724091
        N -3.2837377695 -0.664491859 -5.8465663222
        N -3.8524864579 1.4991142677 -7.2859856873
        N -3.7633918961 0.0903193296 -9.5053497157
        O -2.7251315757 -1.9232489398 -8.1021556012
        O -5.1457683284 -0.9727214768 -7.5493429881
        O -1.6598493293 0.1830791333 -7.798390479
        Al -3.4400529704 -0.2815131096 -7.6838832318
    End
End

Engine DFTB
   Model GFN1-xTB
EndEngine
eor

AMS_JOBNAME=Alq3_2 "$AMSBIN/ams" << eor
Task SinglePoint
System
    Atoms
        C 1.8794971861 -3.2423985149 -3.7055748349
        C 1.4011660396 -2.2204931545 -4.5483930567
        C 0.8274160672999999 -1.0717826595 -3.9973668319
        C 0.746983485 -0.9752989758 -2.5423512135
        C 1.2665725664 -2.0129450542 -1.7049850454
        C 1.8271673309 -3.1412429717 -2.2998034997
        C 0.2762842971 -0.0297851274 -4.7420249828
        C -0.3267411113 1.0480718286 -4.0713454755
        C -0.3857680483 1.0728768536 -2.6636208351
        C 2.7644548613 0.9617998245 4.0521806593
        C 1.7439042145 0.0941090718 3.642059507
        C 1.3996414133 0.0669834211 2.2243753192
        C 1.0246834424 -0.7518007473 4.4897696339
        C -0.0253912619 -1.5240836801 3.961651508
        C 2.1676852503 0.794508034 1.2632486424
        C -2.3492859035 -0.5066719029 0.0806199723
        C -3.6744350901 -0.9392987641 0.0975336336
        C -4.7079127213 -0.020618815 0.3771973267
        C -4.4394638678 1.3371214498 0.6598958034
        C -3.1321189427 1.8219755043 0.5974315921
        C -2.0642722189 0.8693320226 0.3369119755
        C -2.7721209304 3.1610944822 0.7475851159
        C -1.4144957483 3.5219566869 0.6650177522
        C -0.4278377382 2.5489518242 0.4378243493
        C -0.3586369631 -1.4383319818 2.594888547
        C 3.2148559649 1.5999922827 1.7099111367
        C 3.4831465281 1.7092530557 3.0921846639
        H 2.2914114296 -4.1270622441 -4.158196487
        H 1.4543744769 -2.3475597919 -5.6229273984
        H 2.1966824143 -3.9437878589 -1.6810430419
        H 0.2883188796 -0.0646089869 -5.8230215972
        H -0.771892801 1.8523200353 -4.6417846164
        H -0.8774279828 1.9026533162 -2.1773984742
        H -3.9039055772 -1.9755591047 -0.1103067723
        H -5.732849804 -0.3710752989 0.3801561174
        H -5.2465403092 2.0113655771 0.9117513642
        H -3.5314949482 3.913350028 0.8950780632000001
        H -1.1119084494 4.5521879649 0.766667497
        H 0.6089086397 2.8551248498 0.358222646
        H 3.7881190229 2.1752551515 0.9982104892
        H 4.2640858083 2.381823329 3.4210694665
        H 3.0118117692 1.0528196574 5.1034300383
        H 1.2574079525 -0.8033825665 5.5443969166
        H -0.5927560352 -2.1754873153 4.6136376386
        H -1.1882703275 -2.0188179907 2.2151671074
        N 0.1569126804 0.0531352413 -1.9348483597
        N -0.7873119119999999 1.2424726569 0.2843969979
        N 0.3730124556 -0.6434632843 1.7615285374
        O 1.1442860805 -1.8491466636 -0.405855127
        O 1.7961887073 0.6871617202 0.0034904085
        O -1.3220788059 -1.2813762571 -0.1866654751
        Al 0.2305308242 -0.2883029309 -0.0814854552
    End
End

Engine DFTB
   Model GFN1-xTB
EndEngine
eor

AMS_JOBNAME=Alq3_dimer "$AMSBIN/ams" << eor
Task SinglePoint
System
    Atoms
        C -1.2532452927 -4.2436531593 -5.6800115371
        C -1.6002356129 -3.628630899 -4.4625616847
        C -2.3166627009 -2.4309877283 -4.466594504
        C -2.6682692402 -1.8439166714 -5.756213841
        C -2.3561928593 -2.5170678195 -6.9843208241
        C -1.6512696758 -3.719830858 -6.9292054573
        C -2.6855114248 -1.7317753464 -3.3190778499
        C -3.3657320612 -0.5091752474 -3.4487721821
        C -3.6488978399 0.0190863447 -4.721744153
        C -6.9109250076 -0.5684531166 -11.3009872376
        C -5.5931161268 -0.1386952767 -11.1096306784
        C -5.0031197614 -0.304079768 -9.7837558297
        C -4.797153712 0.4447445829 -12.0961575197
        C -3.491952356 0.8534249078 -11.7692364116
        C -5.7470889275 -0.8818427552 -8.714163041500001
        C -1.521921939 1.464639922 -7.5667098728
        C -0.3075775491 2.1388971292 -7.6202165725
        C -0.2664221476 3.5171932557 -7.3450676891
        C -1.4267805963 4.251590413 -7.0047721214
        C -2.6719288124 3.6116632702 -6.9646019681
        C -2.7134395057 2.1895131201 -7.2740406478
        C -3.8852239978 4.2286266521 -6.6524870999
        C -5.0659713795 3.4588503508 -6.6506804594
        C -5.0388377042 2.0959764695 -6.9959791168
        C -2.9889404515 0.6766722553 -10.4634123477
        C -7.0510398913 -1.3002598893 -8.9510803531
        C -7.6304496018 -1.1364330624 -10.2294791139
        H -0.657764429 -5.1369220894 -5.6458579041
        H -1.2764482466 -4.0710495244 -3.5280887931
        H -1.3719846126 -4.2251249904 -7.8450077468
        H -2.4367067302 -2.1213847714 -2.3423018403
        H -3.6490248057 0.0467413072 -2.5658320516
        H -4.1461918087 0.9740729641 -4.7864213104
        H 0.597333457 1.6066837659 -7.8875907242
        H 0.679611233 4.0219553084 -7.444720368
        H -1.3549091409 5.3160323625 -6.8170100952
        H -3.919614268 5.2837735636 -6.4149944649
        H -6.0041856891 3.9054265542 -6.3685046202
        H -5.9539388661 1.5175984809 -6.9886625981
        H -7.598853678 -1.7608423553 -8.148837203799999
        H -8.6430324336 -1.4788592006 -10.4034071424
        H -7.376351861 -0.4808003889 -12.2746522104
        H -5.1822456956 0.5984619047 -13.0969032753
        H -2.8771937878 1.3227485141 -12.5240563582
        H -1.9932606643 1.025104893 -10.2292724091
        N -3.2837377695 -0.664491859 -5.8465663222
        N -3.8524864579 1.4991142677 -7.2859856873
        N -3.7633918961 0.0903193296 -9.5053497157
        O -2.7251315757 -1.9232489398 -8.1021556012
        O -5.1457683284 -0.9727214768 -7.5493429881
        O -1.6598493293 0.1830791333 -7.798390479
        Al -3.4400529704 -0.2815131096 -7.6838832318
        C 1.8794971861 -3.2423985149 -3.7055748349
        C 1.4011660396 -2.2204931545 -4.5483930567
        C 0.8274160672999999 -1.0717826595 -3.9973668319
        C 0.746983485 -0.9752989758 -2.5423512135
        C 1.2665725664 -2.0129450542 -1.7049850454
        C 1.8271673309 -3.1412429717 -2.2998034997
        C 0.2762842971 -0.0297851274 -4.7420249828
        C -0.3267411113 1.0480718286 -4.0713454755
        C -0.3857680483 1.0728768536 -2.6636208351
        C 2.7644548613 0.9617998245 4.0521806593
        C 1.7439042145 0.0941090718 3.642059507
        C 1.3996414133 0.0669834211 2.2243753192
        C 1.0246834424 -0.7518007473 4.4897696339
        C -0.0253912619 -1.5240836801 3.961651508
        C 2.1676852503 0.794508034 1.2632486424
        C -2.3492859035 -0.5066719029 0.0806199723
        C -3.6744350901 -0.9392987641 0.0975336336
        C -4.7079127213 -0.020618815 0.3771973267
        C -4.4394638678 1.3371214498 0.6598958034
        C -3.1321189427 1.8219755043 0.5974315921
        C -2.0642722189 0.8693320226 0.3369119755
        C -2.7721209304 3.1610944822 0.7475851159
        C -1.4144957483 3.5219566869 0.6650177522
        C -0.4278377382 2.5489518242 0.4378243493
        C -0.3586369631 -1.4383319818 2.594888547
        C 3.2148559649 1.5999922827 1.7099111367
        C 3.4831465281 1.7092530557 3.0921846639
        H 2.2914114296 -4.1270622441 -4.158196487
        H 1.4543744769 -2.3475597919 -5.6229273984
        H 2.1966824143 -3.9437878589 -1.6810430419
        H 0.2883188796 -0.0646089869 -5.8230215972
        H -0.771892801 1.8523200353 -4.6417846164
        H -0.8774279828 1.9026533162 -2.1773984742
        H -3.9039055772 -1.9755591047 -0.1103067723
        H -5.732849804 -0.3710752989 0.3801561174
        H -5.2465403092 2.0113655771 0.9117513642
        H -3.5314949482 3.913350028 0.8950780632000001
        H -1.1119084494 4.5521879649 0.766667497
        H 0.6089086397 2.8551248498 0.358222646
        H 3.7881190229 2.1752551515 0.9982104892
        H 4.2640858083 2.381823329 3.4210694665
        H 3.0118117692 1.0528196574 5.1034300383
        H 1.2574079525 -0.8033825665 5.5443969166
        H -0.5927560352 -2.1754873153 4.6136376386
        H -1.1882703275 -2.0188179907 2.2151671074
        N 0.1569126804 0.0531352413 -1.9348483597
        N -0.7873119119999999 1.2424726569 0.2843969979
        N 0.3730124556 -0.6434632843 1.7615285374
        O 1.1442860805 -1.8491466636 -0.405855127
        O 1.7961887073 0.6871617202 0.0034904085
        O -1.3220788059 -1.2813762571 -0.1866654751
        Al 0.2305308242 -0.2883029309 -0.0814854552
    End
End

Engine DFTB
   Model GFN1-xTB
   Properties
      Fragments
         TransferIntegrals
         File Alq3_1.results/dftb.rkf
         File Alq3_2.results/dftb.rkf
      End
   End
EndEngine
eor
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Example: Charge transfer integrals Alq3 dimer¶
