-
Notifications
You must be signed in to change notification settings - Fork 442
/
input.dat
40 lines (33 loc) · 1.11 KB
/
input.dat
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
#! Mk-MRCCSD(T) single point. $^1A@@1$ O$@@3$ state described using
#! the Ms = 0 component of the singlet. Uses TCSCF orbitals.
molecule ch2 {
0 1
O -2.044380893268 0.426793459237 0.000000000000
O -0.001248077996 -0.852806209845 0.000000000000
O 2.045628971264 0.426012750608 0.000000000000
units au
}
set {
basis DZ
e_convergence 10
d_convergence 8
r_convergence 8
}
set mcscf {
reference twocon
# The socc and docc needn't be specified; in this case the code will converge correctly without
docc [10,1] # Doubly occupied MOs
socc [ 0,2] # Singly occupied MOs
maxiter 300
canonicalize_active_favg true
}
set psimrcc {
corr_wfn ccsd_t # Do Mk-MRCCSD(T)
frozen_docc [3,0] # Frozen MOs
restricted_docc [7,1] # Doubly occupied MOs
active [0,2] # Active MOs
frozen_uocc [0,0] # Frozen virtual MOs
corr_multp 1 # Select the Ms = 0 component
wfn_sym Ap # Select the A1 state
}
energy('psimrcc')