Author Topic: A problem with tm2molden in the case of dummy atoms (q)  (Read 3090 times)

evgeniy

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A problem with tm2molden in the case of dummy atoms (q)
« on: March 31, 2010, 11:36:27 am »
Hi,

I've encountered that in the case of dummy atoms (q) the tm2molden script produces
the molden file which cannot be correctly read in by Molden; the molecule is visualized but
it looks like the coordinates are scaled (the same effect when one visualizes with Molden a xyz
file in which the geometry is given in Bohr). Apparently the problem has to do with that
tm2molden produces the molden file in which dummy atoms  are denoted by "q" symbol.
At least changing "q" to "x" in the molden file (molden.input) resolves the problem.

Best regards,
Evgeniy