- #1
dreamzndigita
- 3
- 0
I'm a new Gaussian 03W user and I have what I assume is a pretty basic question.
How does Gaussian "know" how atoms are bonded to each other when a molecule is specified in an input file. An example molecule specification in Cartesian coordinates follows:
0 1
C 0.00 0.00 0.00
C 0.00 0.00 1.52
H 1.02 0.00 -0.39
H -0.51 -0.88 -0.39
H -0.51 0.88 -0.39
H -1.02 0.00 1.92
H 0.51 -0.88 1.92
H 0.51 0.88 1.92
I know that the geom=connect option can be used to explicitly set up bonds but it doesn't seem to be necessary. Thanks!
How does Gaussian "know" how atoms are bonded to each other when a molecule is specified in an input file. An example molecule specification in Cartesian coordinates follows:
0 1
C 0.00 0.00 0.00
C 0.00 0.00 1.52
H 1.02 0.00 -0.39
H -0.51 -0.88 -0.39
H -0.51 0.88 -0.39
H -1.02 0.00 1.92
H 0.51 -0.88 1.92
H 0.51 0.88 1.92
I know that the geom=connect option can be used to explicitly set up bonds but it doesn't seem to be necessary. Thanks!