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sei higahsiya
shigashiya@gmail.com

Thank you for your interest. It is as followed.

$CONTRL SCFTYP=RHF RUNTYP=RSURFACE EXETYP=RUN MAXIT=100 MULT=1 NZVAR=45
COORD=ZMT $END
$SYSTEM TIMLIM=31536000 MEMORY=40000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$GUESS GUESS=huckel $END
$statpt opttol=1d-5 nstep=1000 IFREEZ(1)=24 $end
$SCF DIRSCF=.TRUE. $END
$surf ndisp1=37 disp1=5 vect1(24)=1 orig1=0 $end
$DATA
Title
C1
C
C  1    1.52160
C   2    1.53410  1 113.3733
S   2    1.88637  1 112.6257  3 a1
F   4    1.63249  2  94.5293  1 a2
F   4    1.61622  2  90.6081  1 a3
F   4    1.59735  2 176.9384  1 a4
F   4    1.61180  2  94.9768  1  a5
F   4    1.62172  2  90.2264  1 a6
O   3    1.41096  2 115.1032  4  dx
H   1    1.09237  2 107.2770  3 a7
H   1    1.08607  11 107.9406  2 a8
H   2    1.08902  3 107.4905  1 a9
H   3    1.09146  10 111.8910  2 a10
H   10    0.96211  3 108.7031  5 a11
H   1    1.08691  11 108.0355  12 a12
H   3    1.09283  14 107.3098  10 a13

a1=-129.7080
a2=110.0019
a3=-69.8579
a4=-126.2670
a5=20.5918
a6=-160.4003
a7=-61.8292
a8=-120.6862
a9=-121.9726
a10=127.4348
a11=-14.1589
a12=-118.3293
a13=-115.6814
dx=80
$END

Sei

On Thu Dec 9 '10 5:02am, Pavel Strashnov wrote
----------------------------------------------
>Hi,
>your input/output should be very helpful.

>Pavel.

>On Thu Dec 9 '10 3:38am, sei higahsiya wrote
>--------------------------------------------
>>Hi all,

>>I am performing relaxed potential energy surface scan using Firefly 71G. The problem is when the step proceeds, the initial coordinates except the frozen one keep coming back to the original input values in the $data section rather than the relaxed coordinates in the previous step.

>>Is there any way to use the relaxed coordinates in the previous step as an initial coordinate in the next step?

>>Thanks in advance.

>>Sei Higashiya