1title "NiO tiny cluster" 2 3Start bq_nio 4 5title "old bq input" 6 7echo 8 9charge -18 10 11geometry o noprint noautosym 12 O 0 0 0 13 symmetry c2v 14end 15geometry ni noprint noautosym noautoz 16 bq 0 0 -2.1 charge +0.5 17 Ni 0 0 0 18 bq 0 0 2.1 charge +0.5 19 symmetry c2v 20end 21 22geometry nio_old units angstrom noautoz noprint noautosym 23 bqn 0 2.1 0.0 charge +2 24 bqn 0 -2.1 0.0 charge +2 25 bqn 2.1 0.0 0.0 charge +2 26 bqn -2.1 0.0 0.0 charge +2 27 O 0 0 0 28 Ni 0 0 2.1 29 bq 0 2.1 2.1 charge -2 30 bq 0 -2.1 2.1 charge -2 31 bq 2.1 0 2.1 charge -2 32 bq -2.1 0 2.1 charge -2 33 bq 0 0 4.2 charge -2 34 Ni 0 0 -2.1 35 bq 0 2.1 -2.1 charge -2 36 bq 0 -2.1 -2.1 charge -2 37 bq 2.1 0 -2.1 charge -2 38 bq -2.1 0 -2.1 charge -2 39 bq 0 0 -4.2 charge -2 40 symmetry c2v 41end 42 43 44basis "ao basis" spherical 45 ni library "Wachters+f" 46 o library "DZP (Dunning)" 47END 48 49dft 50 direct 51 mulliken 52 mult 1 53 odft 54 xc hfexch 55 convergence energy 1d-8 56end 57 58set geometry ni 59charge +3 60dft 61 odft 62 mult 3 63 vectors input atomic output nia.mos 64end 65task dft ignore 66 67set geometry ni 68charge +3 69dft 70 odft 71 mult -3 72 vectors input atomic output nib.mos 73end 74task dft ignore 75 76set geometry o 77charge -2 78dft 79 odft 80 mult 1 81 vectors input atomic output o.mos 82end 83task dft ignore 84 85charge -10 86set geometry nio_old 87dft 88 mult 1 89 odft 90 vectors input fragment o.mos \ 91 nia.mos nib.mos output nio.mos 92 iterations 100 93end 94 95task dft energy 96 97title "new bq input" 98#remember to: 99#1) add nocenter to geometry object 100#2) assign charge relative to the geometry object (not to geom+bq together) 101 102charge +2 103 104geometry nio_new units angstrom noautoz nocenter noprint noautosym 105 O 0 0 0 106 Ni 0 0 2.1 107 Ni 0 0 -2.1 108 symmetry c2v 109end 110 111bq 112 0 2.1 0.0 +2 113 0 -2.1 0.0 +2 114 2.1 0.0 0.0 +2 115 -2.1 0.0 0.0 +2 116 0 2.1 2.1 -2 117 0 -2.1 2.1 -2 118 2.1 0 2.1 -2 119 -2.1 0 2.1 -2 120 0 0 4.2 -2 121 0 2.1 -2.1 -2 122 0 -2.1 -2.1 -2 123 2.1 0 -2.1 -2 124 -2.1 0 -2.1 -2 125 0 0 -4.2 -2 126end 127 128set geometry nio_new 129 130dft 131 mult 1 132 odft 133 vectors input fragment o.mos \ 134 nia.mos nib.mos output nio_new.mos 135end 136 137task dft energy 138 139