wb97 and wb97x qa tests

This commit is contained in:
edoapra 2021-06-08 23:25:43 -07:00
parent 54867de477
commit 48b1abb728
4 changed files with 5982 additions and 0 deletions

View file

@ -0,0 +1,42 @@
echo
start ar2p
charge +1
#table XI of doi:10.1063/1.2834918
#De=E(X)+E(X+)E(X2+,Re)
#627.51*(1054.586078898491-526.974618482291-527.552649300155)=36.90
geometry ar
ar 0. 0. 0.
end
geometry ar2
ar 0. 1.25 0.
ar 0. -1.25 0.
end
basis "ao basis" spherical
* library aug-cc-pvqz
end
set geometry ar2
dft
mult 2
xc wb97
grid xfine
convergence energy 1d-9
noprint "final vectors analysis" multipole
end
task dft optimize
set geometry ar
dft
mult 2
end
task dft
charge 0
dft
mult 1
end
task dft

File diff suppressed because it is too large Load diff

View file

@ -0,0 +1,42 @@
echo
start ne2p
charge +1
#table XI of doi:10.1063/1.2834918
#De=E(X)+E(X+)E(X2+,Re)
#627.51*(257.202689445028-128.163843993850-128.952762940824)=54.0
geometry ne
ne 0. 0. 0.
end
geometry ne2
ne 0. 0.9 0.
ne 0. -0.9 0.
end
basis "ao basis" spherical
* library aug-cc-pvqz
end
set geometry ne2
dft
mult 2
xc wb97x
grid xfine
convergence energy 1d-9
noprint "final vectors analysis" multipole
end
task dft optimize
set geometry ne
dft
mult 2
end
task dft
charge 0
dft
mult 1
end
task dft

File diff suppressed because it is too large Load diff