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wb97 and wb97x qa tests
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42
QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw
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42
QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw
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@ -0,0 +1,42 @@
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echo
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start ar2p
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charge +1
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#table XI of doi:10.1063/1.2834918
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#De=E(X)+E(X+)−E(X2+,Re)
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#627.51*(1054.586078898491-526.974618482291-527.552649300155)=36.90
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geometry ar
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ar 0. 0. 0.
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end
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geometry ar2
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ar 0. 1.25 0.
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ar 0. -1.25 0.
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end
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basis "ao basis" spherical
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* library aug-cc-pvqz
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end
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set geometry ar2
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dft
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mult 2
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xc wb97
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grid xfine
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convergence energy 1d-9
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noprint "final vectors analysis" multipole
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end
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task dft optimize
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set geometry ar
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dft
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mult 2
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end
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task dft
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charge 0
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dft
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mult 1
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end
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task dft
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3257
QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out
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3257
QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out
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File diff suppressed because it is too large
Load diff
42
QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw
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42
QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw
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@ -0,0 +1,42 @@
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echo
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start ne2p
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charge +1
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#table XI of doi:10.1063/1.2834918
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#De=E(X)+E(X+)−E(X2+,Re)
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#627.51*(257.202689445028-128.163843993850-128.952762940824)=54.0
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geometry ne
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ne 0. 0. 0.
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end
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geometry ne2
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ne 0. 0.9 0.
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ne 0. -0.9 0.
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end
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basis "ao basis" spherical
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* library aug-cc-pvqz
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end
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set geometry ne2
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dft
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mult 2
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xc wb97x
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grid xfine
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convergence energy 1d-9
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noprint "final vectors analysis" multipole
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end
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task dft optimize
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set geometry ne
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dft
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mult 2
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end
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task dft
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charge 0
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dft
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mult 1
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end
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task dft
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2641
QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out
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2641
QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out
Normal file
File diff suppressed because it is too large
Load diff
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