-
Notifications
You must be signed in to change notification settings - Fork 438
/
input.dat
37 lines (30 loc) · 1002 Bytes
/
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
#! Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using
#! the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
molecule o2 {
0 3
O
O 1 2.265122720724
units au
}
set {
basis cc-pvtz
e_convergence 10
d_convergence 10
r_convergence 10
}
set mcscf {
reference rohf
# The socc and docc needn't be specified; in this case the code will converge correctly without
docc [3,0,0,0,0,2,1,1] # Doubly occupied MOs
socc [0,0,1,1,0,0,0,0] # Singly occupied MOs
}
set psimrcc {
corr_wfn ccsd # Do Mk-MRCCSD
frozen_docc [1,0,0,0,0,1,0,0] # Frozen MOs
restricted_docc [2,0,0,0,0,1,1,1] # Doubly occupied MOs
active [0,0,1,1,0,0,0,0] # 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 B1g # Select the B1g state
}
energy('psimrcc')