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10.3 Writing Gaussian, XMol or MOLDEN input (PUT)

The PUT command may be used at any point in the input to print, or write to a file, the current geometry. The syntax is

PUT,style,file,status,info

If style is GAUSSIAN, a complete Gaussian input file will be written; in that case, info will be used for the first (route) data line, and defaults to `# SP'.

If style is XYZ, an XYZ file will be written (see also section 10.1.2). If style is CRD, the coordinates will be written in CHARMm CRD format.

If style is MOLDEN, an interface file for the MOLDEN visualization program is created; further details and examples are given below.

If style is IRSPEC, a gnuplot input file will be written, which can be used to plot an IR spectrum. The gnuplot file contains Lorentz functions with the results of the previous vibrational calculation (VSCF 53, VCI 54). Input examples can be found in these chapters.

If style is omitted, the Z-matrix, current geometry, and, where applicable, gradient are written.

file specifies a file name to which the data is written; if blank, the the data is written to the output stream. If status is omitted or set to NEW, any old contents of the file are destroyed; otherwise the file is appended.



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