Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^4: Regarding usage of NONVDW...

Alex Granovsky
gran@classic.chem.msu.su


To be precise: NONVDW only affects a coordinate system in use.
It does not affect any well-defined molecular properties (such as
energy, dipole moment etc... ) provided that the Cartesian
coordinates are kept frozen in comparison. It does affect those
(badly defined) properties that depend on the coordinate system in
use. For instance, the result of energy minimization on a PES having
complex structure and more than one minimum may depend on the
coordinate system in use and hence can be affected by NONVDW.

Kind regards,
Alex Granovsky


On Sat Dec 13 '14 11:03am, Alex Granovsky wrote
-----------------------------------------------
>Dear Siddheshwar,

>On Sat Dec 13 '14 10:01am, Siddheshwar Chopra wrote
>---------------------------------------------------
>>>Dear Alex,
>>I mean any loss or imperfected values due to the use of NONVDW.  

>any loss or imperfect values of what exactly?
>
>
>Kind regards,
>Alex Granovsky
>
>
>>On Sat Dec 13 '14 9:56am, Alex Granovsky wrote
>>----------------------------------------------
>>>Dear Siddheshwar,

>>>What do you mean by negative effect on claculations?

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Fri Dec 12 '14 6:46pm, Siddheshwar Chopra wrote
>>>--------------------------------------------------
>>>>Dear All,
>>>>I need to know about using NONVDW. It is known that if we add too many atom pairs in it, then the cpu time will increase. But I want to know does adding more atom pairs CHANGE or affect any properties of the sample? I mean is there negative affect on the calculations?

>>>>Kind Regards,


[ Previous ] [ Next ] [ Index ]           Sat Dec 13 '14 11:33am
[ Reply ] [ Edit ] [ Delete ]           This message read 395 times