Firefly and PC GAMESS-related discussion club


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



Re: keyword FRGCUT not recognized in $DRC group

Alex Granovsky
gran@classic.chem.msu.su


Dear Bernhard,

could you please send me your exact input file?

Kind regards,
Alex Granovsky



On Sun Mar 5 '17 3:41pm, Bernhard Dick wrote
--------------------------------------------
>I get the error message " FRGCUT MUST NOT BE ZERO "
>My $DRC group is:

> INPUT CARD> $DRC NSTEP=500 DELTAT=0.25 EKIN=75.0 VEL(1)=-0.1798582e-2,-0.10320133e-2,      
> INPUT CARD> 0.741894913e-3,0.110229e-3,-0.4086850e-2,0.45704366e-2,0.2752395e-2,          
> INPUT CARD> 0.4050471e-2,0.45354774e-2,-0.300230e-3,-0.44518991e-2,-0.923075927e-3,        
> INPUT CARD> 0.14210450e-2,-0.45375243e-2,0.3877763383e-2,0.25148922e-2,                    
> INPUT CARD> -0.13959141e-2,-0.3431709134e-2,0.1482941e-2,0.15365187e-2,0.1767094575e-2    
> INPUT CARD>   NFRGPR=2 IFRGPR(1)=1,5,5,6 FRGCUT(1)=4.0,4.0 $END                            

>I want to check two distances, namely 1-5 and 5-6. so what is wrong with my input?
>thanks for any help,
>Bernhard Dick
>


[ Previous ] [ Next ] [ Index ]           Sat Mar 11 '17 9:40am
[ Reply ] [ Edit ] [ Delete ]           This message read 189 times