Author Topic: finding ehtdata in a local basis library  (Read 5847 times)

jmb

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finding ehtdata in a local basis library
« on: April 05, 2011, 10:06:07 AM »
Hello,

I am attempting some calculations for Lanthanide atoms using the 4f in core ECP[54|55]MWB ecps / basis sets.  I followed the procedure to calculate the ehtao / ehtdata using a dscf calculation with the atom, and I put the ehtdata in my local basis set library, but define fails to use it for the eht calculation.

I have no problem if I install define on my laptop and put the ECP[54|55]MWB ecp/ basis and ehtdata in the system library $TURBODIR/basen/[la-lu]

IS there a way to tell define to find the ehtdata in the same basis library that the basis / ecp was taken from?

Many thanks in advance,
J

uwe

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Re: finding ehtdata in a local basis library
« Reply #1 on: April 06, 2011, 03:40:51 PM »
Hi,

seems that define always looks in the standard library for the EHT data, even if you take the basis sets from your own library. Only the basis sets themselves are read in from the settings in ~/.definerc. Usually sufficient since the EHT data does not depend on the basis set, but this is of course different if you have ECPs with a different number of electrons in the core...

If the problem is that you are not allowed (or do not want) to change the default files of the Turbomole installation, a simply trick would be to create your own TURBOMOLE directory and add symbolic links for all directories to the 'official' Turbomole installation, except 'basen'. Copy basen and change them in your local directory. If you then set $TURBODIR to this pseudo-installation, it should work (although I did not test it). If disk size is sufficiently large, why not copy the whole $TURBODIR directory to your $HOME ?

Regards,

Uwe