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
|
default: (
label = "PRC Calcs: PVTZ/CCSD(T) Pyramidal"
memory = (1600.0 MB)
jobtype = sp
wfn = ccsd_t
reference = rhf
dertype = none
charge = -1
docc = (13 5)
freeze_core = true
print = 2
ao_basis = disk
cachelev = 0
)
input: (
basis = "aug-cc-pVTZ"
units = bohr
geometry = (
C -0.25035575 1.91945311 0.00000000
N 0.40783457 4.08236425 0.00000000
C -1.24027054 -0.60005452 0.00000000
C 0.37663335 -2.53594359 1.44331429
C 0.37663335 -2.53594359 -1.44331429
H 2.16360910 -1.95585934 2.34821582
H -0.60709924 -4.06491274 2.45403087
H 2.16360910 -1.95585934 -2.34821582
H -0.60709924 -4.06491274 -2.45403087
)
)
|
