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Use Of Cartesian Coordinates

The molecular geometry can be given in terms of Cartesian coordinates (keyword COORD=CARTESIAN). The format is straightforward, as each line just contains the atomic symbol together with the values of the Cartesian coordinates in free format. The coordinates may be given in either atomic or Angström units (depending on the UNITS keyword with Angström as default; atomic units are invoked by the keyword UNITS=BOHR).

For example, for formaldehyde, a possible input in Cartesian Coordinates (in Angström) might be:

O0.00.01.22
C0.00.00.0
H0.00.8734895380.545816842
H0.00.873489538-0.545816842

The use of Cartesian coordinates within CFOUR is of limited value, as so far only single-point calculations can be performed with this type of input.

It should be noted that via the file JMOLplot or MOLDEN (created by the module xjoda) a visualization of the geometry of the molecule is possible by using JMOL (geometries) or MOLDEN (geometries, molecular orbitals, electron densities).

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Page last modified on January 21, 2009, at 11:58 PM
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CFOUR is partially supported by the U.S. National Science Foundation.