<s>
DMol3	B-Application
can	O
either	O
use	O
gas	O
phase	O
boundary	O
conditions	O
or	O
3D	O
periodic	O
boundary	O
conditions	O
for	O
solids	O
or	O
simulations	O
of	O
lower-dimensional	O
periodicity	O
.	O
</s>
<s>
DMol3	B-Application
permits	O
geometry	O
optimisation	O
and	O
saddle	O
point	O
search	O
with	O
and	O
without	O
geometry	O
constraints	O
,	O
as	O
well	O
as	O
calculation	O
of	O
a	O
variety	O
of	O
derived	O
properties	O
of	O
the	O
electronic	O
configuration	O
.	O
</s>
<s>
DMol3	B-Application
development	O
started	O
in	O
the	O
early	O
eighties	O
with	O
B	O
.	O
Delley	O
then	O
associated	O
with	O
A.J.	O
</s>
<s>
In	O
1989	O
DMol3	B-Application
appeared	O
as	O
DMol	O
,	O
the	O
first	O
commercial	O
density	O
functional	O
package	O
for	O
industrial	O
use	O
by	O
Biosym	O
Technologies	O
now	O
Accelrys	O
.	O
</s>
