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psi: (
jobtype = sp
label = "H2O"
memory = (50.0 MB)
wfn = mp2
reference = rhf
multp = 1
charge = 0
docc = (3 0 1 1)
frozen_docc = (1 0 0 0)
)
input: (
basis = "aug-cc-pVDZ"
units = angstrom
zmat = (
(o)
(h 1 1.0)
(h 1 1.0 2 104.5)
)
)
mp2: (
scs = true
% scs_n = true (to implement scs_n scaling factors)
scale_os = 1.200000
scale_ss = 0.333333
%Default scalings for scs: scs_scale_s = 1.20000 and scs_scale_t = 0.333333
%Refer to S. Grimme J. Chem. Phys. 118, 9095 (2003)
%Default scalings for scs_n: scs_scale_s = 0.00 and scs_scale_t = 1.76
%Refer to J. G. Hill and J. A. Platts J. Chem. Theory Comput. 3, 80 (2007)
)
|
