#! /bin/sh
# GW calculation on formaldehyde in water.
# In this example a single formaldehyde molecule and its first solvation shell
# which includes water molecules within 4 Angstroms, is simulated
# We use the G0W0 approximation for the QM system, and the DRF model for water.
$AMSBIN/ams << eor
System
Atoms
C 2.39264728 2.11086646 -3.70673394
O 1.47987901 1.52348369 -4.24811419
H 2.99243915 1.67294268 -2.84396986
H 2.59427915 3.15468783 -4.03620406
End
Symmetrize No
End
UseSymmetry No
Task SinglePoint
Engine ADF
Basis
Core None
Type TZP
End
XC
GGA PBE
End
GW
SelfConsistency G0W0
End
DimQM
DRF2
End
DimPar
O
Rad 0.90
Char 0.6
Static
SubEnd
H
Rad 0.45
Char -0.3
Static
SubEnd
XYZ
51
H 3.54666213 5.35725337 -7.02041452
O 2.04645779 7.07368154 -3.27252710
H 1.78764102 7.78765869 -3.90371649
H 1.71058215 6.30711583 -3.76280361
O 4.88286035 4.00451983 -3.28588077
H 5.38597457 3.44394310 -3.92640544
H 5.19077667 4.91657693 -3.44227986
O 0.18656256 4.23618795 -7.03761368
H 0.89075012 4.62333203 -7.62947059
H 0.40727875 3.22970332 -7.13319119
O -1.14702326 4.47659905 -2.16966035
H -1.81501249 3.71212364 -2.27877436
H -0.43286915 4.20138660 -2.75613800
O 7.07024867 0.36614784 -2.04440869
H 6.46762805 -0.30965402 -1.61572595
H 6.70719633 1.14126953 -1.55520987
O 3.57962906 3.67314699 -6.98526274
H 3.10205286 2.94694403 -7.48923062
H 4.25784146 3.17526726 -6.41592139
O 3.13082943 -1.64764804 -5.76593595
H 2.41673557 -1.74073399 -5.04455583
H 3.81476755 -2.36835657 -5.73215731
O 0.74188261 1.82800852 -6.78436630
H 0.96547395 1.58943581 -5.85019084
H -0.03919267 1.19371203 -6.97282629
O 4.12013607 0.69721169 -6.79199940
H 3.82718856 -0.16106544 -6.36689761
H 4.70919651 1.13524018 -6.22423015
O 3.63633475 1.77306085 0.08634103
H 3.18738933 0.91138923 -0.17852169
H 4.08266799 1.46290305 0.89402583
O 1.57983242 3.47984534 -0.72435642
H 2.40873386 3.14297655 -0.32712375
H 1.59962298 4.49653225 -0.66765510
O 5.92317302 2.67946724 -0.90296232
H 5.13809949 2.26177170 -0.43308957
H 5.56497636 3.33063271 -1.61014140
O 0.38976232 5.05565287 -4.27026257
H 0.57556838 4.43609806 -5.05893278
H -0.20875330 5.77787276 -4.64583021
O 2.59583614 -0.59253360 -0.56623965
H 1.68195751 -0.43168111 -0.15029539
H 2.50988463 -1.59868716 -0.85813667
O 0.59002147 -1.21174296 -4.24462128
H 0.26277112 -0.97994479 -3.36169700
H 0.84085343 -0.34198086 -4.42412382
O 6.02045233 3.02011606 -5.80000628
H 6.39638420 3.30267104 -6.68275756
H 6.73263271 2.47966314 -5.34640323
O 3.75450136 6.39026611 -7.12258679
H 2.78990713 6.75181501 -7.10199835
SubEnd
End
EndEngine
eor