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