Author Topic: tm2molden  (Read 6382 times)

kmkumar

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tm2molden
« 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.
Thanks.
Muthu
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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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christof.haettig

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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.

Christof