setting ECPs: define vs TmoleX

[ekirillov]

Hello,

I'm a bit lost in setting basis set when using TmoleX package. For instance, setting def2-TZVPP as a basis set for Zr, I get  the effective core potential ecp-28-mwb-TZVPPext.
Doing the same thing via define from terminal window, I get def2-ecp as ECP. Trying to change it to ecp-28-mwb-TZVPPext by ecp "zr" ecp-28-mwb-TZVPPext renders the following:

ecp "zr" ecp-28-mwb-TZVPPext

 SUPPLYING PSEUDO POTENTIALS TO    1 ATOMS

  THERE ARE NO DATA SETS CATALOGUED IN FILE
 /opt/COSMOlogic09tm/TURBOMOLE/basen/zr
  CORRESPONDING TO NICKNAME zr ecp-28-mwb-TZVPPext

And this is not true ! As file  /opt/COSMOlogic09tm/TURBOMOLE/basen/zr contains lines 376-381:

zr ecp-28-mwb-TZVPPext
zr def2-TZVPP
# zr (7s7p5d2f1g)/[6s4p3d2f1g] {211111/4111/311/11/1}
# ROHF(noneq) energy is -46.43888137273 a.u.  (virial theorem = 1.32720782744)
# UHF(noneq)  energy is -46.44454942814 a.u.  (virial theorem = 1.32735963996)
# extended TZV basis plus 2f1g RA/FW 2005


What is wrong there ?


STANDARD BASIS SET LIBRARY = /opt/COSMOlogic09tm/TURBOMOLE/basen/
ALTERNATE BASIS SET LIBRARY = /opt/COSMOlogic09tm/TURBOMOLE/basold/
LIBRARY FOR RI-J  BASIS SETS = /opt/COSMOlogic09tm/TURBOMOLE/jbasen/
LIBRARY FOR RI-JK BASIS SETS = /opt/COSMOlogic09tm/TURBOMOLE/jkbasen/
LIBRARY FOR RIMP2/RICC2 SETS = /opt/COSMOlogic09tm/TURBOMOLE/cbasen/
LIBRARY FOR RIR12 BASIS SETS = /opt/COSMOlogic09tm/TURBOMOLE/cabasen/
STRUCTURE LIBRARY = /opt/COSMOlogic09tm/TURBOMOLE/structures/

[christof.haettig]

Hi,

there are some misunderstandings concerning ECPs and basis sets....

First of all, if you want to reproduce with define the input generated by TmoleX, the easiest is to use exactly the same basis set name
as requested in define, i.e. simply "def2-TZVPP" and not asking seperately for an ecp and a basis set.

In your case:
     ecp-28-mwb-TZVPPext
is the name of a basis set optimized for the ecp-28-mwb ECP. With the ecp keyword you have to give only the name of the ecp which
is just "ecp-28-mwb" without basis set name attached.

Christof