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Re: Can't freeze multiple bond lengths in GAMESS-US. Any ideas as to why?

Alexei Popov
alexei.a.popov@gmail.com


Hello,

try the following input:

$CONTRL nzvar=1 $END
$ZMAT DLC=.T. auto=.t. NONVDW(1)=33,39, 4,30, 4,39, 27,20, 7,35,
26,16, 7,35, 25,20, 5,16, 16,28, 5,41 $END
$ZMAT IFREEZ(1)=1,5,41 fvalue(1)=2.00 $END
$ZMAT IFREEZ(4)=1,5,16 fvalue(2)=1.40 $END
$ZMAT IFREEZ(7)=1,16,28 fvalue(3)=1.40 $END

Hope this helps
Alexei


On Wed Sep 23 '15 0:11am, Mr. Cho wrote
---------------------------------------
>I am trying to freeze the bond distance/length between atoms for (16,28), (5,16), and (5,41). When I try to use ifzmat and fvalue, only the constraint between atoms (16,28) is applied, while the other two are ignored. Could anyone tell me how to fix this?
>I have the following input file:

>$BASIS GBASIS=PM3 $END
>$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE ICHARG=-1 MULT=1 ISPHER=1 $END
>$STATPT NSTEP=100 OPTTOL=0.0003 hssend=.t. $END
>$FORCE nvib=2 $END
>$ZMAT DLC=.T. auto=.t. NONVDW(1)=33,39, 4,30, 4,39, 27,20, 7,35,
>26,16, 7,35, 25,20, 5,16, 16,28, 5,41 $END
>$ZMAT DLC=.T. auto=.t. IFREEZ(1)=1,5,41 fvalue(1)=2.00 $END
>$ZMAT DLC=.T. auto=.t. IFREEZ(1)=1,5,16 fvalue(1)=1.40 $END
>$ZMAT DLC=.T. auto=.t. IFREEZ(1)=1,16,28 fvalue(1)=1.40 $END
>$CONTRL nzvar=0 $END
>$DATA
>Title
>C1
>C 6.0 33.53880 40.81519 80.3086
>.
>.
>.
>$END


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