/usr/share/psi/samples/casscf-sa-sp/input.dat is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 | #! Example of state-averaged CASSCF for the C2 molecule
#! see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)
molecule {
C
C 1 1.20
}
set {
basis 6-31G*
reference rhf
docc [2, 0, 0, 0, 0, 2, 1, 1]
restricted_docc [1, 0, 0, 0, 0, 1, 0, 0]
active [2, 0, 1, 1, 0, 2, 1, 1]
}
#
# This input also serves as an example of the filter guess capability
# of DETCI, which is for advanced users only. Normal SA-CASSCF computations
# do not typically need the filter guess lines.
#
# The filter guess stuff below is used to filter out the delta state
# of C2, which in the D2H computational subgroup appears as a 1A1 state
# just like the two sigma states we're interested in. We only want the
# two lowest sigma states, so we filter out all CI roots that don't look
# like sigma states. For a sigma state, the determinants (56 56) and
# (66 66) [see below] must appear with the same sign. As shown in the
# output, these determinants are
#
# 1 -0.626186 ( 66, 66) 2Ag X 3Ag X 2B1uX 1B3uX
# 2 -0.626186 ( 56, 56) 2Ag X 3Ag X 2B1uX 1B2uX
#
# Of course the numbering (56 56) and (66 66) is particular to this
# calculation and phase relationships between determinants for particular
# states needs to be figured out by hand and checked vs a test calculation
# before the appropriate information can be input for a filter_guess
# calculation. For more information see the article mentioned at the
# top of this file.
#
set detci {
num_roots 2
filter_guess True
filter_guess_sign 1
filter_guess_det1 [56, 56]
filter_guess_det2 [66, 66]
avg_states [1, 2]
calc_s_squared True
}
casscf_energy = energy('casscf')
|