Author Topic: tm2molden  (Read 6837 times)


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« on: April 07, 2008, 05:27:14 pm »
Hi Uwe,
I'm trying to do a tm2molden option for visualisation of vibrationes in molden.
I get the following errors.  I use a basis set for lanthanide with g function.
But T 5.10 supports g functions. But i really dont know why does this error occurs.

Can you please help me this.
number of unique ecp types :            1
 symmetry group of the molecule :   c2v
 the group has the following generators :   c2(z)
   mirror plane sigma(xz)

    4 symmetry operations found

 there are 4 real representations :   a1   a2   b1   b2

 1971 is greater than mxsao=(ndi4*ndi19)= 1970 - use higher ndi19 !

 MODTRACE: no modules on stack

 <maksao> sao/ao dimension overflow
 tm2molden ended abnormally


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Re: tm2molden
« Reply #1 on: April 15, 2008, 04:44:05 pm »
Looks as if the data in the $rundimensions section of the control got inconsistent. This can happen if one manipulates the control file by hand. On possibility is to delete the data group and to rerun define.