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/