<s>
Spartan	B-Application
is	O
a	O
molecular	O
modelling	O
and	O
computational	O
chemistry	O
application	O
from	O
Wavefunction	O
.	O
</s>
<s>
Quantum	O
chemistry	O
calculations	O
in	O
Spartan	B-Application
are	O
powered	O
by	O
Q-Chem	B-Language
.	O
</s>
<s>
Spartan	B-Application
applies	O
computational	O
chemistry	O
methods	O
(	O
theoretical	O
models	O
)	O
to	O
many	O
standard	O
tasks	O
that	O
provide	O
calculated	O
data	O
applicable	O
to	O
the	O
determination	O
of	O
molecular	O
shape	O
conformation	O
,	O
structure	O
(	O
equilibrium	O
and	O
transition	O
state	O
geometry	O
)	O
,	O
NMR	O
,	O
IR	O
,	O
Raman	B-Algorithm
,	O
and	O
UV-visible	O
spectra	O
,	O
molecular	O
(	O
and	O
atomic	O
)	O
properties	O
,	O
reactivity	O
,	O
and	O
selectivity	O
.	O
</s>
<s>
This	O
software	O
provides	O
the	O
molecular	O
mechanics	O
,	O
Merck	B-Algorithm
Molecular	I-Algorithm
Force	I-Algorithm
Field	I-Algorithm
(	O
MMFF	O
)	O
,	O
(	O
for	O
validation	O
test	O
suite	O
)	O
,	O
MMFF	O
with	O
extensions	O
,	O
and	O
SYBYL	O
,	O
force	O
fields	O
calculation	O
,	O
Semi-empirical	O
calculations	O
,	O
MNDO/MNDO	O
( D	O
)	O
,	O
Austin	O
Model	O
1	O
(	O
AM1	O
)	O
,	O
PM3	O
,	O
Recife	O
Model	O
1	O
(	O
RM1	O
)	O
PM6	O
.	O
</s>
<s>
The	O
software	O
contains	O
an	O
integrated	O
graphical	B-Application
user	I-Application
interface	I-Application
.	O
</s>
<s>
Touch	O
screen	O
operations	O
are	O
supported	O
for	O
Windows	B-Device
7	I-Device
and	O
8	B-Application
devices	O
.	O
</s>
<s>
The	O
Windows	B-Application
version	O
interface	O
can	O
access	O
ChemDraw	B-Application
;	O
which	O
versions	O
9.0	O
or	O
later	O
may	O
also	O
be	O
used	O
for	O
molecule	O
building	O
in	O
2D	O
.	O
</s>
<s>
Additional	O
data	O
analysis	O
,	O
including	O
linear	B-General_Concept
regression	I-General_Concept
,	O
is	O
possible	O
from	O
an	O
internal	O
spreadsheet	O
.	O
</s>
<s>
thumb|right|The	O
calculated	O
(	O
DFT/EDF2/6	O
-31G*	O
)	O
IR	O
spectra	O
(	O
red	O
)	O
,	O
scaled	O
and	O
optimized	O
to	O
the	O
experimental	O
FT-IR	O
spectra	O
(	O
blue	O
)	O
of	O
phenyl	O
9-acridinecarboxylate	O
(	O
below	O
)	O
.	O
</s>
<s>
Spartan	B-Application
accesses	O
several	O
external	O
databases.Quantum	O
chemical	O
calculations	O
databases:Spartan	O
Spectra	O
&	O
Properties	O
Database	O
(	O
SSPD	O
)	O
–	O
a	O
set	O
of	O
about	O
252,000	O
molecules	O
,	O
with	O
structures	O
,	O
energies	O
,	O
NMR	O
and	O
IR	O
spectra	O
,	O
and	O
wave	O
functions	O
calculated	O
using	O
the	O
EDF2	O
density	O
functional	O
theory	O
with	O
the	O
6-31G*	O
basis	O
set	O
.	O
</s>
<s>
Spartan	B-Application
Molecular	O
Database	O
(	O
SMD	O
)	O
–	O
a	O
set	O
of	O
about	O
100,000	O
molecules	O
calculated	O
from	O
following	O
models	O
:	O
</s>
