ch3 double test for mn functionals

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edoapra 2021-08-03 10:35:43 -07:00
parent 1b8bde4dde
commit df6e77d7c3
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3 changed files with 6089 additions and 0 deletions

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@ -311,6 +311,7 @@ np_small=$(get_limit $np 16)
./runtests.mpi.unix procs $np dft_scan
./runtests.mpi.unix procs $np rt_tddft_dimer_charge
./runtests.mpi.unix procs $np dft_ne_n12
./runtests.mpi.unix procs $np dft_mfm_ch3
#
#libxc
./dolibxctests.mpi $np

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@ -0,0 +1,132 @@
echo
start ch3
#mfm manual results
#https://comp.chem.umn.edu/mfm/191026MFM_Manual_v5.0.pdf
geometry nocenter noautosym noautoz
C 0.000000 0.000000 0.000000
H 0.000000 1.078000 0.000000
H 0.933000 -0.539000 0.000000
H -0.933000 -0.539000 0.000000
end
basis "ao basis"
* library 6-31+G**
end
dft
mult 2
grid ssf lebedev 95 14 euler
xc pw6b95
noprint "final vectors analysis" multipole
end
task dft gradient
dft
vectors input atomic
xc pwb6k
end
task dft gradient
dft
vectors input atomic
xc sogga
end
task dft gradient
dft
vectors input atomic
xc sogga11
end
task dft gradient
dft
vectors input atomic
xc sogga11-x
end
task dft gradient
dft
vectors input atomic
xc n12
end
task dft gradient
dft
vectors input atomic
xc n12-sx
end
task dft gradient
dft
vectors input atomic
xc m08-hx
end
task dft gradient
dft
vectors input atomic
xc m11
end
task dft gradient
dft
vectors input atomic
xc m11-l
end
task dft gradient
dft
vectors input atomic
xc mn12-l
end
task dft gradient
dft
vectors input atomic
xc mn12-sx
end
task dft gradient
dft
vectors input atomic
xc mn15-l
end
task dft gradient
dft
vectors input atomic
xc mn15
end
task dft gradient
dft
vectors input atomic
xc revm06-l
end
task dft gradient
dft
vectors input atomic
xc revm06
end
task dft gradient
dft
vectors input atomic
xc revm11
end
task dft gradient
dft
vectors input atomic
xc m06-sx
end
task dft gradient
dft
vectors input atomic
xc becke97-3
end
task dft gradient

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