Author Topic: ecp (Read 8046 times)

asaf · « **on:** February 27, 2011, 10:41:01 AM »

Hi,
I want to use ecp for ri-dft calculation, and my questions are:
1)Are the pseudo potentials in Turbomole (e.g "li" ecp-2-sdf) are legal for this purpose?
2)Are the pseudo potentials in TM are functional dependent or good for all DFT functionals (namely gga)?

Arnim · « **Reply #1 on:** February 27, 2011, 12:57:42 PM »

Hi!

0) There is no reason to use an ECP for Li.
1) There is no optimized basis set for ecp-2-sdf available, only an unpublished guess.
2) ECPs have not really something to do with functionals, but rather with basis sets.

All in all: Don't do that

Arnim

asaf · « **Reply #2 on:** March 15, 2011, 11:33:12 AM »

It is good to know, but if I want to model a surface which is composed from Li an F atoms by the PEEC method how should I treat the Li atoms outside the QM region ? which ECP is suitable for this purpose ?
Thanks,

Arnim · « **Reply #3 on:** March 15, 2011, 04:28:29 PM »

Ok! In this case the basis set doesn't matter, because you just use the ECPs without basis functions in order to model the cationic site.

asaf · « **Reply #4 on:** March 16, 2011, 03:12:21 PM »

Just a technical question:
As I have understood, in the PEEC the cationic sites are described by pure ECPs (without electrons), but when assigning the EPC ("lii" ecp-2-sdf) the li atom remains with one valance electron (2s electron).So how can I described the whole Li by ECP?
Thanks!

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