Skip to content

Instantly share code, notes, and snippets.

@ehermes

ehermes/qtz_tddft.inp

Created March 23, 2016 19:41
Show Gist options

  • Select an option

    Learn more about clone URLs
  • Save ehermes/a6a1b147e177d0a35262 to your computer and use it in GitHub Desktop.

Select an option

Learn more about clone URLs
Save ehermes/a6a1b147e177d0a35262 to your computer and use it in GitHub Desktop.
Download ZIP
Raw
qtz_tddft.inp
!!! Generated by ASE !!!
&GLOBAL
PROJECT qtz_tddft
RUN_TYPE ELECTRONIC_SPECTRA
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
EXCITATIONS tddfpt
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&QS
METHOD GAPW
&END QS
&MGRID
CUTOFF 500
REL_CUTOFF 80
&END MGRID
&SCF
&OT
MINIMIZER CG
&END OT
MAX_SCF 50
MAX_ITER_LUMO 300
SCF_GUESS RESTART
&END SCF
&LS_SCF
MAX_SCF 50
&END LS_SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&TDDFPT
NEV 3
RES_ETYPE SINGLETS
NLUMO 150
CONVERGENCE 1E-8
MAX_KV 200
! OE_CORR SIC
! &SIC
! SIC_METHOD AD
! &END SIC
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
USE_FINER_GRID
&END XC_GRID
&END XC
&END TDDFPT
&END DFT
&SUBSYS
&COORD
H 4.989282129106e+00 2.957227364481e+00 7.565434247795e+00
H 3.495851199309e+00 2.802480601064e+00 1.180087442504e+01
H 4.360333911378e+00 1.592012641655e+00 3.332558572556e+00
H 6.802553580202e-01 4.428340276995e+00 9.876044080309e-01
H -8.002129664859e-01 4.571142153781e+00 9.456315906670e+00
H 5.386581751903e+00 2.267733668582e+00 9.164358859098e+00
H 3.926005597421e+00 3.569433756446e+00 5.659299497824e-01
H 3.616318056772e+00 1.601673412812e+00 4.954885713859e+00
H 1.128625776024e+00 5.184022363687e+00 1.222206015869e+01
H -4.198626552293e-01 3.932019566791e+00 7.833812793890e+00
H 4.410667653562e+00 3.749411977737e+00 9.043072177098e+00
H 3.129757772020e+00 1.979797502386e+00 5.403799865887e-01
H 5.381835716861e+00 1.715724915855e+00 4.777031068724e+00
H 1.502929148806e-01 3.699417295974e+00 1.224868507102e+01
H -1.204362821768e+00 5.517747125697e+00 8.012127705641e+00
H -3.906895599427e-01 1.397493751351e+00 1.025206617051e+00
H 3.264075421785e+00 6.383520295818e+00 5.301407983137e+00
H -2.919764176171e+00 7.078127385915e+00 9.578621884109e+00
H 3.897021837896e+00 6.018408775897e+00 7.487291957897e+00
H 7.590808712372e+00 1.010128533656e+00 3.209758694640e+00
H 7.709945319141e-01 9.551700542884e-01 5.331020938833e+00
H 7.357312529425e+00 1.515659253921e-01 9.599396782111e+00
H 4.758954726120e+00 6.291929075478e+00 1.089210122643e+00
H -3.547279813791e+00 6.446814608189e+00 3.189277203096e+00
H 3.070172335120e+00 7.266649637636e+00 1.169946334005e+01
H 4.424585527754e-01 1.145081976169e+00 7.457515907794e+00
H 1.406597829643e+00 3.602884410448e-01 1.176323297817e+01
H 1.041692012743e+00 5.693997831869e+00 3.744975305871e+00
H -7.294074486554e-01 5.798070677723e+00 3.624576130098e+00
H 6.705834870917e-02 5.799016010621e+00 5.223094771841e+00
C 3.367044676355e+00 1.942307788636e+00 8.539472851648e+00
C 5.206908192801e+00 1.954557569266e+00 1.277975846631e+01
C 4.309659503176e+00 3.512771776450e+00 4.291991380042e+00
C -9.101319223396e-01 5.485763036687e+00 8.859238927422e-03
C 8.880915690958e-01 5.488336627207e+00 8.496821860116e+00
C 7.250029076343e+00 1.376548369896e+00 5.056993805505e-01
C 3.766694327945e+00 5.570911148343e+00 4.787689794821e+00
C 1.838459608727e+00 4.676281192818e-01 9.055982920066e+00
C 2.941909598260e+00 6.047360802889e+00 8.000953444787e+00
C -5.136314478003e-01 1.825451958289e+00 3.732491167048e+00
C 3.493981970372e-01 1.800440076861e+00 4.798895647451e+00
C 2.532584878402e+00 6.812377226996e+00 9.063243432924e+00
C -2.890047088025e+00 6.230962377474e+00 5.580626856788e-01
C 4.633923269864e+00 5.598935561351e+00 3.725397713591e+00
C 6.842047874245e+00 6.123794238418e-01 1.223053604792e+01
C 4.607387598226e+00 2.770897556920e+00 8.579303721828e+00
C 3.868668801200e+00 2.614988120546e+00 2.874362491094e-02
C 4.420158184296e+00 2.025547111171e+00 4.340909987517e+00
C 3.310484821282e-01 4.657168125604e+00 1.275984958396e+01
C -4.549291023468e-01 4.839986169441e+00 8.447932172820e+00
C 9.623242550153e-02 5.374997189093e+00 4.209312491479e+00
C 1.385343875495e+00 1.202653377735e+00 7.989612298769e+00
C -2.432035059661e+00 6.966507868797e+00 1.228289176439e+01
C -1.034886091928e-03 3.886559186261e+00 4.249233045829e+00
N 6.210499089618e+00 2.220361590286e+00 8.555107400417e-01
N 3.568091804508e+00 4.249875054102e+00 5.148118405640e+00
N 3.090606872829e+00 9.425059614228e-01 9.405609048521e+00
N 1.897156649164e+00 5.214805119644e+00 7.640573977934e+00
N -7.285070318822e-01 3.147290023063e+00 3.383070207681e+00
N 6.647742330678e-01 3.106063311834e+00 5.130359925943e+00
N 1.235865700190e+00 6.450010598413e+00 9.382283888088e+00
N -1.921101248169e+00 5.299952300804e+00 8.883746417884e-01
N 4.968562689922e+00 4.294763818204e+00 3.406462729309e+00
N 5.551357627952e+00 9.861540476073e-01 1.190028682530e+01
N 2.358336329142e+00 2.128599627031e+00 7.658376364124e+00
N -1.181553380605e+00 6.488017126122e+00 1.193316941250e+01
Zn 2.113492881373e+00 3.660038759007e+00 6.394298176933e+00
Zn 6.415765016887e+00 3.751283978390e+00 2.134388628986e+00
Zn 4.153553467447e-02 7.431441428379e+00 1.065450204724e+01
&END COORD
&CELL
PERIODIC XYZ
A 8.592377681452e+00 1.534928089897e-04 5.397358688103e-04
B -4.296055889827e+00 7.440964941511e+00 -4.618221176549e-04
C 6.985676095759e-04 -2.619193930613e-04 1.278850972960e+01
&END CELL
&KIND H
BASIS_SET DZVP-ALL
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET DZVP-ALL
POTENTIAL ALL
&END KIND
&KIND Zn
BASIS_SET DZVP-ALL
POTENTIAL ALL
&END KIND
&KIND N
BASIS_SET DZVP-ALL
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment