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|
%
% Compute the transition density matrix between the
% ^2\Sigma_u and ^2\Sigma_g states of He2+
%
% FCI/cc-pVDZ
%
psi: (
check = false
jobtype = sp
)
default: (
label = "He2+"
memory = (50.0 MB)
wfn = detci
subgroup = c2v
unique_axis = z
opentype = highspin
reference = rohf
multp = 2
charge = 1
puream = true
docc = (1 0 0 0)
socc = (1 0 0 0)
)
input: (
basis = "cc-pVDZ"
units = angstrom
geometry = (
(He .000000 .000000 .000000)
(He .000000 .000000 3.000000)
)
)
scf: (
convergence = 7
maxiter = 100
)
detci: (
fci = true
ex_lvl = 3
num_roots = 2
transition_density = true
)
|
