CCL:G: MO6



Dear Sujit,
The functional is M06 (MZeroSix) not MO6.



Regards
Deepthi

On Wed, May 4, 2011 at 5:05 AM, Sujit Kumar Mondal sujitharvard###gmail.com <owner-chemistry/a\ccl.net> wrote:
Hi all
I am sujit, i am working with Gaussian-09 very recently(2months)/ can be described as a beginnner. I am very much using B3lyp hybrid-function for verious calculation such geometry opt, IRC, Scrf etc but recently i am facing problem with MO6 function for IRC calculation!!
1)# MO6/6-311+G(d,p) IRC=(calcfc,maxcycle=1000) scf=(tight,maxcycle=1000,cdiis) showing me all the time syntax error!! can anyone tell me what kind of mistake I am making during my input command in the route section?
 
2)# MO6/6-311+G(d,p) opt scf=(tight, cdiis) for Fe+3 complex, link died couple of times after 30min of run!! I do not know the reason behind it, though b3lyp gave nice results,  anybody can suggest what will be the probable problem for this case?
 
3)# MO6/6-311+G(d,p) opt=(calcall,maxcycle=600) scf=(tight,maxcycle=600,cdiis) Also I am having problem for frequency calculation using MO6, syntax error, please correct my mistake?
 
Looking forward for suggestions
 
Sujit