/usr/share/psi4/samples/psimrcc-pt2/test.in is in psi4-data 1:1.1-5.
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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 | #! Mk-MRPT2 single point. $^1A@@1$ F2 state described using
#! the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
refnuc = 30.357990246684 #TEST
refscf = -198.761465908975 #TEST
refmkpt2 = -199.077889439219 #TEST
molecule ch2 {
0 1
F
F 1 2.668160815054
units au
}
set {
basis cc-pvdz
e_convergence 10
d_convergence 10
r_convergence 10
}
set mcscf {
reference twocon
docc [2,0,1,1,0,2,1,1] # Doubly occupied MOs
socc [1,0,0,0,0,1,0,0] # Singly occupied MOs
}
set psimrcc {
corr_wfn pt2 # Do Mk-MRPT2
frozen_docc [1,0,0,0,0,1,0,0] # Frozen MOs
restricted_docc [1,0,1,1,0,1,1,1] # Doubly occupied MOs
active [1,0,0,0,0,1,0,0] # Active MOs
frozen_uocc [0,0,0,0,0,0,0,0] # Frozen virtual MOs
corr_multp 1 # Select the Ms = 0 component
wfn_sym Ag # Select the Ag state
}
energy('psimrcc')
compare_values(refnuc, ch2.nuclear_repulsion_energy() , 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY") , 9, "SCF energy") #TEST
compare_values(refmkpt2, get_variable("CURRENT ENERGY") , 8, "Mk-MRPT2 energy") #TEST
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