problem in running ccsd(t)

[segalemb]

Hello,

   I am trying to  do a CCSD(T) calculation in Turbomole 6.2. By using TMolex things work very well,
but when trying to use define, after using: dscf, ricc2 crashes or run cc2. Any suggestion to solve this
problem?

           Thank you,

                    Sergio 

[uwe]

Hello,

did you assign auxiliary basis sets?

In define, enter the cc submenu (in the last general menu)

GENERAL MENU : SELECT YOUR TOPIC
scf    : SELECT NON-DEFAULT SCF PARAMETER
mp2    : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad
cc     : OPTIONS AND DATA GROUPS FOR ricc2
[...]

enter:

cc
cbas

AUXILIARY BASIS SET DEFINITION MENU
( #atoms=18    #cbas=18    )
b      : ASSIGN ATOMIC BASIS SETS
bb     : b RESTRICTED TO BASIS SET LIBRARY
bl     : LIST ATOMIC BASIS SETS ASSIGNED
bm     : MODIFY DEFINITION OF ATOMIC BASIS SET
lib    : SELECT BASIS SET LIBRARY
dis    : DISPLAY MOLECULAR GEOMETRY
dat    : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED
h      : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX
* / end: END THIS SECTION AND SAVE DATA ON FILE control

if all atoms have a cbas (#atoms=18    #cbas=18), then enter:

*

freeze
*

ricc2
ccsd(t)
*
*

If it still does not run with those settings, please send the input and output to the Turbomole support.

Regards,

Uwe