Dear friend,
I did not find any option to post a topic after I logged in the
Turbomol user forum.
I want to post the following:
When I am using 8,8-swcnt with hydrogen termination at both the ends,
and trying to optimize it using SVP basis set and ridft method in a computer
where TURBOMOLE is installed, it takes excess time in the define
section to construct the redundant intermal coordinate in the ired
portion and also to construct the mos by default ehf method. In the
ired portion,it shows the message: DECOUPLING WITH "globtry"..... and
in the eht portion, after calculating the occupation, it shows the
message: WARNING:!!!!!!!!HOMO-LUMO energy gap smaller than
0.5!!!!!!!!........
and finally, when I run the energy optimisation, the program is
abnormally stopped showing that: problem in dscf step. Also, when I
try to compute single point energy using the same setup, the memory is
being overflowed and the KERNEL of the machine is showing an error
message!!!!
