TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: segalemb on December 07, 2011, 11:15:34 AM
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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
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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