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input.dat
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input.dat
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#! Ne atom RASCI/cc-pVQZ
#! Example of split-virtual CISD[TQ] from Sherrill and Schaefer,
#! J. Phys. Chem. XXX
#! This uses a "primary" virtual space 3s3p (RAS 2), a "secondary" virtual
#! space 3d4s4p4d4f (RAS 3), and a "tertiary" virtual space consisting
#! of the remaining virtuals. First, an initial CISD computation is run
#! to get the natural orbitals; this allows a meaningful partitioning of
#! the virtual orbitals into groups of different importance. Next, the
#! RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles,
#! and all triples and quadruples with no more than 2 electrons in the
#! secondary virtual subspace (RAS 3). If any electrons are present in
#! the tertiary virtual subspace (RAS 4), then that excitation is only allowed
#! if it is a single or double.
#
# First, get the natural orbitals
molecule ne {
Ne
}
# Compute CISD and use CISD NO's
set {
wfn detci
basis cc-pVQZ
d_convergence 10
frozen_docc [1, 0, 0, 0, 0, 0, 0, 0]
ex_level 2
}
set detci {
nat_orbs true
}
thisenergy, this_wfn = energy('detci', return_wfn=True)
## Now, run the RASCI
set {
wfn detci
d_convergence 10
docc [2, 0, 0, 0, 0, 1, 1, 1]
frozen_docc [1, 0, 0, 0, 0, 0, 0, 0]
ras1 [1, 0, 0, 0, 0, 1, 1, 1]
ras2 [1, 0, 0, 0, 0, 1, 1, 1]
ras3 [5, 2, 2, 2, 1, 3, 3, 3]
ras4 [6, 3, 3, 3, 1, 3, 3, 3]
ex_level 2
val_ex_level 2
}
set detci {
ci_maxiter 25
nat_orbs false
# This keyword is at the heart of the "split-virtual" CISD[TQ].
# If electrons are in RAS 4, do not allow the excitation to go beyond
# that specified by ex_level (here, only singles & doubles allowed if
# RAS 4 is populated)
mixed4 false
# this will just reduce the number of strings generated in the
# computation; because of the mixed4=false specification above, not
# all of the strings normally allowed by the RAS will actually be needed
# in this computation
r4s true
}
thisenergy = energy('detci', ref_wfn=this_wfn)