Wolfram Language
Paclet Repository
Community-contributed installable additions to the Wolfram Language
Primary Navigation
Categories
Cloud & Deployment
Core Language & Structure
Data Manipulation & Analysis
Engineering Data & Computation
External Interfaces & Connections
Financial Data & Computation
Geographic Data & Computation
Geometry
Graphs & Networks
Higher Mathematical Computation
Images
Knowledge Representation & Natural Language
Machine Learning
Notebook Documents & Presentation
Scientific and Medical Data & Computation
Social, Cultural & Linguistic Data
Strings & Text
Symbolic & Numeric Computation
System Operation & Setup
Time-Related Computation
User Interface Construction
Visualization & Graphics
Random Paclet
Alphabetical List
Using Paclets
Create a Paclet
Get Started
Download Definition Notebook
Learn More about
Wolfram Language
QuantumChemistry
Symbols
ComputeVibrationalModes
ElectronicStructurePlot3D
ElectronicStructureResult
ModelChemistry
OptimizeMoleculeGeometry
PotentialEnergyScan
SinglePointEnergy
WolframChemistry`QuantumChemistry`
M
o
d
e
l
C
h
e
m
i
s
t
r
y
M
o
d
e
l
C
h
e
m
i
s
t
r
y
[
m
e
t
h
o
d
,
b
a
s
i
s
]
r
e
p
r
e
s
e
n
t
s
a
s
p
e
c
i
f
i
c
m
o
d
e
l
u
s
e
d
t
o
c
o
m
p
u
t
e
e
l
e
c
t
r
o
n
i
c
s
t
r
u
c
t
u
r
e
.
D
e
t
a
i
l
s
a
n
d
O
p
t
i
o
n
s
Examples
(
1
)
Basic Examples
(
1
)
I
n
[
1
]
:
=
m
o
l
=
M
o
l
e
c
u
l
e
[
"
h
e
x
a
n
e
"
]
;
I
n
[
2
]
:
=
G
r
o
u
n
d
S
t
a
t
e
E
n
e
r
g
y
m
o
l
,
M
o
d
e
l
C
h
e
m
i
s
t
r
y
[
"
H
a
r
t
r
e
e
F
o
c
k
"
,
"
s
t
o
-
3
g
"
]
[
"
P
r
i
m
a
r
y
R
e
s
u
l
t
"
]
/
/
A
b
s
o
l
u
t
e
T
i
m
i
n
g
O
u
t
[
2
]
=
1
.
5
9
6
0
8
,
-
6
3
3
0
.
e
V
I
n
[
3
]
:
=
G
r
o
u
n
d
S
t
a
t
e
E
n
e
r
g
y
m
o
l
,
M
o
d
e
l
C
h
e
m
i
s
t
r
y
[
"
H
a
r
t
r
e
e
F
o
c
k
"
,
"
c
c
-
p
v
d
z
"
]
[
"
P
r
i
m
a
r
y
R
e
s
u
l
t
"
]
/
/
A
b
s
o
l
u
t
e
T
i
m
i
n
g
O
u
t
[
3
]
=
7
.
6
9
6
5
8
,
-
6
4
0
5
.
0
8
e
V
"
"