示例:PIM:Silver Cluster AG68上的极化性N2

Download DIMQM_PIM_Pol.run

#! /bin/sh

# == Expert option ==

# This example demonstrates how to do calculate static and frequency dependent
# polarizabilities with the Polarizability Interaction Model (PIM). The example
# consists of 3 calculations: static polarizability, frequency dependent, and
# with inclusion of effect of the local field.

# When the molecule interacts with a metal nanoparticle, there are two types of
# interactions: the image field and the local field. The image field is caused
# by the dipoles induced into the nanoparticle by the molecule's electron
# density. This is always taken into account in a DIM/QM calculation. The local
# field arises by direct interactions of the nanoparticle with an external
# field. Addition of the LOCALFIELD key causes the DIM/QM calculation to include
# this effect, but by default this is not included in a DIM/QM calculation.


#######################
# STATIC POLARIZABILITY
#######################

$ADFBIN/adf <<eor
TITLE PIM Static Polarizability, N2 on Ag68

ATOMS
N      -0.000006    -0.000060    2.302488
N       0.000019     0.000041    3.408628
END

BASIS
 type TZP
 core none
END

SYMMETRY NOSYM

BeckeGrid
 Quality good
End

XC
  GGA.  Becke Perdew
END

AORESPONSE
 ALDA
END

DIMQM
 PIM
 ALGORITHM BRUTE
END

DIMPAR
Ag
 rad 1.4445
 drude 9.2 0.17 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

rm TAPE21 logfile

####################################
# FREQUENCY DEPENDENT POLARIZABILITY
####################################

$ADFBIN/adf <<eor
TITLE PIM Frequency-Dependent Polarizability, N2 on Ag68

ATOMS
N      -0.000006    -0.000060    2.302488
N       0.000019     0.000041    3.408628
END

BASIS
 type TZP
 core none
END

SYMMETRY NOSYM

BeckeGrid
 Quality good
End

XC
  GGA.  Becke Perdew
END

AORESPONSE
:: The FREQUENCY is at the Plasmon Max
 FREQUENCY 1 3.55 eV
 LIFETIME 0.0036749
 ALDA
END

DIMQM
 PIM
 ALGORITHM BRUTE
:: Frequency-Dependent
 FREQUENCY
END

DIMPAR
Ag
 rad 1.4445
 drude 9.2 0.17 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

rm TAPE21 logfile

######################################################
# FREQUENCY DEPENDENT POLARIZABILITY WITH LOCAL FIELDS
######################################################

$ADFBIN/adf <<eor
TITLE PIM Frequency-Dependent Polarizability w/ Local Fields, N2 on Ag68

ATOMS
N      -0.000006    -0.000060    2.302488
N       0.000019     0.000041    3.408628
END

BASIS
 type TZP
 core none
END

SYMMETRY NOSYM

BeckeGrid
 Quality good
End

XC
  GGA.  Becke Perdew
END

AORESPONSE
:: The FREQUENCY is at the Plasmon Max
 FREQUENCY 1 3.55 eV
 LIFETIME 0.0036749
 ALDA
END

DIMQM
 PIM
 ALGORITHM DIRECT
:: Frequency-Dependent
 FREQUENCY
:: Include the local field effects
 LOCALFIELD
END

DIMPAR
Ag
 rad 1.4445
 drude 9.2 0.17 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