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10.3 Writing files for postprocessing(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 XYZGRAD, an XYZ file including energy gradients will be written (columns are: x,y,z,charge,gx,gy,gz; gradient is given in -1*eV/A) 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 54.1, VCI 55.1). Input examples can be found in these chapters.

If style is XML, a dump of the current state is written, including variables, geometry, basis set, latest orbitals. The file format is well-formed XML, according to the
https://www.molpro.net/info/2015.1/lib/schema/molpro-output.html schema. In this case, additional options can be given:

INDEX,n
Insert an index=``n'' attribute into the <molecule> node that is produced.
NOFREQUENCIES
Skip output of normal modes
NOORBITALS
Skip output of molecular orbitals
SKIPVIRT
Skip output of virtual molecular orbitals
NOBASIS
Skip output of basis set specification
NOVARIABLES
Skip output of Molpro variables
KEEPSPH
Express orbitals in terms of spherical-harmonic functions rather than converting to cartesian

If style is of the form BABEL/format, then, where possible, the external shell command obabel will be used to convert the geometry to any format supported by the OpenBabel package. For the possible values of format, see OpenBabel's documentation. If obabel is not installed on the system, then nothing happens.

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 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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