Example: PIM: SEROA calculation N2 on silver cluster Ag68¶
#! /bin/sh
# == Expert option ==
# This example demonstrates how to calculate Surface-Enhanced Raman Optical
# Activity (SEROA) with the Polarizability Interaction Model (PIM). AORESPONSE
# is used and numerical frequencies.
$ADFBIN/adf <<eor
TITLE DIM/QM SEROA Calculation, N2 on Ag68
ATOMS
N -0.000097 -0.000310 2.997901
N 0.000076 0.000133 4.095604
END
BASIS
type TZP
END
SYMMETRY NoSym
Integration
Accint 6.0
End
AORESPONSE
scf converge 1d-6 iterations 100
frequency 1 5.0 eV
lifetime 0.0037
El_Dipole_El_Dipole Velocity
El_Dipole_El_Quadrupole Velocity
El_Dipole_Mag_Dipole Velocity
VROA
Traceless
END
AllPoints
GEOMETRY
Frequencies
End
END
ExactDensity
DIMQM
PIM
ALGORITHM DIRECT
SCREEN GAU 1.0
FORCEFIELD LJ12-6
FREQUENCY
LOCALFIELD
END
DIMPAR
Ag
rad=1.4445
drude 5.0 0.1 eV
bound 5.0
SUBEND
XYZ
68
Ag -1.2626801699 -1.1212553334 -7.5641602542
Ag -1.5751210922 0.5238327185 -9.9892089940
Ag -4.1814870442 -1.7663886735 -7.6050834452
Ag -0.8822430837 -2.7600722440 -5.1959892962
Ag -2.1240266195 -3.8206731623 -2.8525807753
Ag 3.4578336576 -2.6744062081 -2.8525742581
Ag -3.7149452090 -3.2988294197 -5.2034646499
Ag 1.8985756093 -2.1890139391 -5.1959881717
Ag 0.6946811325 -3.3828052555 -2.8061234013
Ag 4.7143519584 -1.5678241605 -5.2034549930
Ag 1.6023915608 -0.5328957432 -7.5641613132
Ag 1.2412345786 1.1021928389 -9.9892023582
Ag 4.5392237030 0.0244593089 -7.6050682929
Ag 0.0000106997 0.0000013921 -5.1462708001
Ag -0.3396832259 1.6541471619 -7.5641597129
Ag -2.8450227342 -0.5497019461 -5.1959955618
Ag 2.8314207151 0.6159878635 -5.1959875699
Ag -3.1884901403 1.0603809604 -7.5634515357
Ag -1.2364094731 -1.0979217456 -2.7987978362
Ag 1.5690420034 -0.5218070047 -2.7987993856
Ag 4.3708278508 0.0708740258 -2.8525785565
Ag -4.0450216512 -1.6573690296 -2.8525892410
Ag 2.5125751829 2.2311280445 -7.5634444475
Ag 0.6759414795 -3.2915128984 -7.5634430672
Ag 0.3339235029 -1.6260239766 -9.9892067983
Ag 1.0324285615 -5.0274542660 -5.1718100987
Ag -2.2484187072 -3.9433040680 -7.6050830302
Ag 3.6204971713 -2.7380910382 -7.6050765656
Ag -2.4569103660 -2.1817169842 -9.8785349524
Ag -1.7752961456 -5.4191572521 -5.2192070180
Ag 3.7672926986 -4.2809622136 -5.2191965533
Ag 3.1179002480 -1.0369024811 -9.8785348598
Ag -1.9491576017 2.1440839896 -5.1959915042
Ag 2.5822650861 2.2930127465 -2.8061239177
Ag -0.3326165571 1.6197266638 -2.7987957984
Ag 0.9464626101 2.7387205045 -5.1959886567
Ag -0.5598334280 -4.3819335958 -9.8593641366
Ag -0.2204924851 -6.0299810786 -7.5512447020
Ag 2.5790329655 -5.4550834512 -7.5512427315
Ag 2.2414383913 -3.8066764388 -9.8593649949
Ag -2.2907828197 3.9188443502 -7.6050826773
Ag 0.5610225957 4.5044771077 -7.6050819796
Ag -4.8701069022 1.6196298364 -5.1718125544
Ag -3.2769317991 1.0897966386 -2.8061340012
Ag -0.6609450333 3.2186205924 -9.8785392784
Ag -5.5910570566 -1.1220840757 -5.2192067211
Ag -2.2467815447 3.7498049589 -2.8525803584
Ag -0.9993904347 4.8666585643 -5.2034637574
Ag -3.8054729020 4.2470446290 -5.2192106249
Ag -3.5149221622 2.6758039407 -9.8593694452
Ag -4.4173760657 -0.0377981351 -9.8593712497
Ag -6.0137475245 0.4940463872 -7.5512522368
Ag -5.1118586671 3.2059431066 -7.5512501894
Ag 0.5871922586 4.3317735603 -2.8525794711
Ag 1.8237836111 5.4030432621 -5.2192000459
Ag 3.8377073288 3.4078339914 -5.1718059272
Ag 5.5807980727 1.1721205307 -5.2191937875
Ag 3.4347425354 4.9610463596 -7.5512390021
Ag 4.0747942310 1.7061247432 -9.8593564188
Ag 5.3323750373 2.8240364209 -7.5512331190
Ag 2.1759755136 3.8444690680 -9.8593641559
Ag -1.8817544351 2.1073913325 -0.4836595729
Ag 0.8989635719 2.6784284394 -0.4836553279
Ag 0.0000000000 0.0000000000 0.0000000000
Ag 2.7659350940 0.5759533343 -0.4836497308
Ag -2.7690678527 -0.5606913044 -0.4836604335
Ag -0.8841719671 -2.6833451220 -0.4836610364
Ag 1.8701101821 -2.1177433283 -0.4836551986
SUBEND
END
eor