#! /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