Example 10.45 Input for calculating all components of the static (dipole) polarizability at the Cartesian origin for tryptophan. All of the options given are defaults.
$molecule 0 1 N -0.0699826875 0.3321987191 0.2821283177 C 1.3728035449 0.0970713322 -0.0129587739 C 2.0969275417 -0.0523593054 1.3682652221 O 3.1382490088 -0.6563684788 1.5380162924 C 1.9529664597 1.3136139853 -0.7956021969 H 1.8442727348 2.2050605044 -0.1801631789 H 1.3455899915 1.4594935008 -1.6885689523 C 3.4053646872 1.1270611844 -1.1918075237 C 4.4845249667 1.6235038050 -0.5598918002 N 5.6509089647 1.2379326369 -1.2284610654 H 6.6009314349 1.4112351003 -0.9028629397 C 5.2921619642 0.4356274269 -2.3131617003 C 3.8942019475 0.3557998019 -2.3263315791 C 3.2659168792 -0.3832607567 -3.3431309548 H 2.1864306677 -0.4577058843 -3.3815918670 C 4.0381762333 -1.0087512639 -4.2870993776 H 3.5696890585 -1.5824763141 -5.0755609734 C 5.4445159165 -0.9194874753 -4.2519002882 H 6.0229926396 -1.4277973542 -5.0130007062 C 6.0869576238 -0.2024044961 -3.2767702726 H 7.1656650647 -0.1287762497 -3.2458650647 H 4.5457621618 2.2425310766 0.3253979653 H -0.5159777859 0.7478905868 -0.5487661007 H 1.5420526570 -0.8143939718 -0.5935463196 H -0.5302278747 -0.5823989653 0.4084507634 O 1.4575846656 0.5996887308 2.4093500287 H 0.5990015339 0.8842421241 2.0047830456 $end $rem METHOD = hf BASIS = sto-3g SCF_CONVERGENCE = 9 THRESH = 12 RESPONSE = true $end $response ORDER linear SOLVER diis HAMILTONIAN rpa SPIN singlet MAXITER 60 CONV 8 DIIS_START 1 DIIS_VECTORS 7 RHF_AS_UHF false PRINT_LEVEL 2 RUN_TYPE single FREQUENCY 0.0 [dipole, zero] $end
Example 10.46 Functionally identical input for calculating all components of the static (dipole) polarizability at the Cartesian origin for tryptophan.
$molecule 0 1 N -0.0699826875 0.3321987191 0.2821283177 C 1.3728035449 0.0970713322 -0.0129587739 C 2.0969275417 -0.0523593054 1.3682652221 O 3.1382490088 -0.6563684788 1.5380162924 C 1.9529664597 1.3136139853 -0.7956021969 H 1.8442727348 2.2050605044 -0.1801631789 H 1.3455899915 1.4594935008 -1.6885689523 C 3.4053646872 1.1270611844 -1.1918075237 C 4.4845249667 1.6235038050 -0.5598918002 N 5.6509089647 1.2379326369 -1.2284610654 H 6.6009314349 1.4112351003 -0.9028629397 C 5.2921619642 0.4356274269 -2.3131617003 C 3.8942019475 0.3557998019 -2.3263315791 C 3.2659168792 -0.3832607567 -3.3431309548 H 2.1864306677 -0.4577058843 -3.3815918670 C 4.0381762333 -1.0087512639 -4.2870993776 H 3.5696890585 -1.5824763141 -5.0755609734 C 5.4445159165 -0.9194874753 -4.2519002882 H 6.0229926396 -1.4277973542 -5.0130007062 C 6.0869576238 -0.2024044961 -3.2767702726 H 7.1656650647 -0.1287762497 -3.2458650647 H 4.5457621618 2.2425310766 0.3253979653 H -0.5159777859 0.7478905868 -0.5487661007 H 1.5420526570 -0.8143939718 -0.5935463196 H -0.5302278747 -0.5823989653 0.4084507634 O 1.4575846656 0.5996887308 2.4093500287 H 0.5990015339 0.8842421241 2.0047830456 $end $rem JOBTYPE = polarizability METHOD = hf BASIS = sto-3g SCF_CONVERGENCE = 9 THRESH = 12 $end