Quantum Chemistry - Open-Quantum-Platform/openqp GitHub Wiki

Now this the first example with OQP. This is a ground state energy calculation with MRSF-TDDFT.

Water ...

Contents

  • [Examples of MRSF-TDDFT](Examples of MRSF-TDDFT)

  • [Examples of DFT](Examples of DFT)

[input]
system=
      6    -6.298413601     3.394803304     0.000092490
      6    -5.051323881     2.640861589     0.000178044
      6    -5.124634576     1.301602728     0.000085343
      6    -7.545603006     1.245714969    -0.000174842
      6    -3.771909660     3.409409833     0.000447049
      7    -6.318362241     0.626010001    -0.000066167
      7    -7.453043129     2.615499677    -0.000128777
      8    -8.587214117     0.641406006    -0.000302188
      8    -6.373944108     4.600513266     0.000162168
      1    -6.346899596    -0.374712075    -0.000078249
      1    -8.325999713     3.112315457    -0.000219698
      1    -2.914621156     2.742822674    -0.001266469
      1    -3.708581161     4.054125589     0.873505670
      1    -3.710004795     4.056883149    -0.870645931
      1    -4.247675336     0.677985642     0.000145512
runtype=optimize
charge=0
method=tdhf
functional=bhhlyp
basis=6-31g*

[scf]
type=rohf
multiplicity=3

[tdhf]
type=mrsf
nstate=3

[optimize]
lib=dlfind
istate=2

[dlfind]
icoord=3

Now this is the sections of output of OQP.

Section of ouput

THis means ...

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