CCL:G: TDDFT problem
- From: "Abhishek DuttaChowdhury"
<abhishekdc|,|iitb.ac.in>
- Subject: CCL:G: TDDFT problem
- Date: Tue, 10 Aug 2010 13:01:47 -0400
Sent to CCL by: "Abhishek DuttaChowdhury" [abhishekdc]|[iitb.ac.in]
Dear ALL,
Here I want to perform one TDDFT calculation of a molecule containing 206 atoms.
It was optimized with population and NBO analysis without any problem. But
during TDDFT calculation it was stopped at certain point every time. I have
changed %memory and Nstates but results was same as above. What to do to tackle
above situation?
Waiting for your kind response and many thanks in advance.
Thanking you.
Sincerely,
Abhishek
Error was:
Out-of-memory error in routine PCMQM-DMPCM-2 (IEnd= 319014387 MxCore=
223260200)
Use %mem=317MW to provide the minimum amount of memory required to complete
this step.
Error termination via Lnk1e in /g03/l502.exe at Tue Aug 10 22:15:29 2010.
Job cpu time: 0 days 2 hours 23 minutes 29.0 seconds.
File lengths (MBytes): RWF= 6605 Int= 0 D2E= 0 Chk= 1 Scr=
1
Input File:
%chk=tera-bpy-TD.chk
%mem=1000MB
#P B3LYP/gen Nosymm SCRF=(CPCM,Solvent=Acetonitrile) TD=(Singlets,Nstates=40)
Pseudo=Read formcheck GFINPUT IOp(6/7=3) GFPRINT
tetramer-native-TDDFT
4 1
Coordinats
C H N O 0
6-31G*
****
Ru 0
LANL2DZ
****
Ru 0
LANL2DZ