CO2 (EPM2) zeolite test interaction
CUTOFF 12.0
UNITS eV
NCONFIGS 1
ATOMS 5
Si core 24.0 2.4
O_ core 16.0 -1.2
C_ core 12.0 0.6512
O_C core 16.0 -0.3256
Xe core 1.0 0.0
MOLTYPES 2
zeolite
MAXATOM 584
co2
ATOMS 3 3
C_ core 0.0 0.0 0.0
O_C core 1.163 0.0 0.0
O_C core -1.163 0.0 0.0
BONDS 3
1 2 1
1 3 1
2 3 2
FINISH
VDW 6  ecap 10000000000.0
O_ core C_ core lj 0.094566874 2.892
O_ core O_C core lj 0.15998351 3.033
C_ core C_ core lj 0.055892323 2.757
C_ core O_C core lj 0.094566874 2.892
O_C core O_C core lj 0.15998351 3.033
O_C core Xe core 12-6 16777216 0.0
BONDS 2
C_ core O_C core buck 0.0 0.1 0.0
O_C core O_C core buck 0.0 0.1 0.0
CLOSE