11.15 General Response Theory

11.15.3 Examples Including $response Section

Example 11.30  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 11.31  Functionally identical input for calculating all components of the static (dipole) polarizability at the Cartesian origin for tryptophan.

$rem
 jobtype         =  polarizability
 method          =  hf
 basis           =  sto-3g
 scf_convergence =  9
 thresh          =  12
$end

$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