#! /bin/sh

# == Expert option ==

# This example demonstrates how to do a geometry optimization with the
# Polarizability Interaction Model (PIM).


$ADFBIN/adf <<eor
TITLE DIM/QM Gradient Test, N2 on Ag68

ATOMS
N       0.0000000000    0.0000000000    2.5000000000 
N       0.0000000000    0.0000000000    3.5000000000
END

BASIS
 type TZP
 core none
END

SYMMETRY NOSYM

CHARGE 0

BeckeGrid
 Quality good
End

XC
 GGA Becke Perdew
END

:: It is suggested to use a full scf for the first
:: geometry iteration of a DIM/QM optimization
FULLSCF

GEOMETRY
 :: DIM/QM geomerty optimization must be done in Cartesian coordinates
 Optim Cartesian
 :: For a DIM/QM geomerty optimization 
 :: it is suggested to use tighter convergence criterion 
 Converge Grad=1E-4
 :: We are only interested in testing the gradients, so look at first iteration only
 Iterations 1
END

SAVE  TAPE21

DIMQM
:: Choose DIM/QM Methods:
:: Here PIM with screening
 PIM
 ALGORITHM DIRECT 
 SCREEN EXP 1.0
:: Choose DIM/QM FORCE FIELD Method
:: First, we choose the Lennard-Jones 12-6 pot. 
 FORCEFIELD LJ12-6
:: Next, we make the FORCE FIELD coordination dependent
 COORDDEPEND
:: Finally, we will add Chemisorption corrects
 CHEMISORPTION
:: User many add additonal FORCE FIELD parameters
:: Adding coordination dependent parameters (in a.u.)
::        ATOM   E_0       E_1       R_0       R_1        CN_max    R_max     R_min
 COORDPAR  Ag   0.003000  0.000800  3.250000  3.650000  12.000000  9.448600  5.669200
:: Adding Chemisorption parameters
::        ATOM    E_0       E_1       R_0       R_1       CUTOFF
 CHEMPAR   N     0.275000  0.052500  0.800000  0.900000  4.913000
:: To print the DIM/QM gradients
DEBUG
END

DIMPAR
Ag
 rad=1.4445
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