/usr/share/psi/samples/psimrcc-fd-freq2/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | #! Mk-MRCCSD frequencies. $^1A@@1$ O$@@3$ state described using
#! the Ms = 0 component of the singlet. Uses TCSCF orbitals.
test_freq.set(0,582.44)
test_freq.set(1,937.49)
memory 250 mb
molecule ch2 {
0 1
O -2.1952205263 -0.0000000000 0.4671108832
O 0.0000000000 0.0000000000 -0.9342217664
O 2.1952205263 0.0000000000 0.4671108832
units au
}
set {
basis DZ
e_convergence 13
d_convergence 10
r_convergence 9
}
set mcscf {
reference twocon
docc [6,0,4,1] # Doubly occupied MOs
socc [0,1,0,1] # Singly occupied MOs
maxiter 300
}
set psimrcc {
corr_wfn ccsd # Do Mk-MRCCSD
frozen_docc [2,0,1,0] # Frozen MOs
restricted_docc [4,0,3,1] # Doubly occupied MOs
active [0,1,0,1] # Active MOs
frozen_uocc [0,0,0,0] # Frozen virtual MOs
corr_multp 1 # Select the Ms = 0 component
wfn_sym A1 # Select the A1 state
tikhonow_omega 0.001 # Regularization of the c_mu/c_nu fractions to make sure we converge
}
freq('psimrcc')
|