Firefly and PC GAMESS-related discussion club


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


Re: Problem in CPCM geometry optimization

Alex Granovsky
gran@classic.chem.msu.su

Hello,

Analytic CPCM gradient are not currently programmed while gradients
are required for geometry optimization. You either need to optimize
a geometry using DPCM (for which analytic gradients are available)
or using numerical gradients.

Kind regards,
Alex Granovsky


On Tue Oct 8 '13 6:04pm, Arshad Mehmood wrote
---------------------------------------------
>Dear members,
>I am trying to optimize the geometry of a molecule using CPCM ($PCM PCMTYP=CPCM SOLVNT=CH3OH $END), but check run ends with:

>*** INCONSISTENCY FOUND IN $PCM INPUT GROUP ***

> GRADIENT RUN REQUIRES DPCM

> PLEASE FIX THE ABOVE ERROR(S) IN $PCM

>Can any body help me? As I know CPCM in implemented in Firefly v. 8.0.0. As per:

>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8385-487+00.htm

>Waiting your response.

>Regards,

>

[ Previous ] [ Next ] [ Index ]           Thu Oct 10 '13 5:45pm
[ Reply ] [ Edit ] [ Delete ]           This message read 858 times