You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
25 lines
548 B
25 lines
548 B
DC=FALSE |
|
SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) |
|
|
|
DCDFTB input generated from CMMDE code |
|
|
|
4 |
|
N 2 -0.1535 |
|
N-N.skf N-H.skf N-O.skf N-C.skf |
|
H 1 -0.1857 |
|
H-N.skf H-H.skf H-O.skf H-C.skf |
|
O 2 -0.1575 |
|
O-N.skf O-H.skf O-O.skf O-C.skf |
|
C 2 -0.1492 |
|
C-N.skf C-H.skf C-O.skf C-C.skf |
|
|
|
8 0 1 |
|
C -3.93872 0.79423 0.00000 |
|
O -3.85062 2.01298 0.00000 |
|
N -5.15916 0.20881 0.00000 |
|
N -2.81516 0.03938 -0.00000 |
|
H -6.01484 0.78370 0.00000 |
|
H -5.25311 -0.81752 -0.00000 |
|
H -1.88569 0.48524 -0.00000 |
|
H -2.86978 -0.98979 -0.00000 |
|
|
|
|