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Re^5: RPES scan initial coordinates

Alex Granovsky
gran@classic.chem.msu.su


Hi Sei,

>>$statpt nprt=-2 npun=-2

>I don't find -2 as arguments for these options. What do they actually print and punch in this case?

             --- the next two control the amount of output ---
              Let 0 mean the initial geometry, L mean the last
              geometry, and all mean every geometry.
              Let INTR mean the internuclear distance matrix.
              Let HESS mean the approximation to the hessian.
              Note that a directly calculated hessian matrix
              will always be punched, NPUN refers only to the
              updated hessians used by the quasi-Newton step.

          NPRT   =  1  Print INTR at all, orbitals at all
                    0  Print INTR at all, orbitals at 0+L (default)
                   -1  Print INTR at all, orbitals never
                   -2  Print INTR at 0+L, orbitals never

          NPUN   =  3  Punch all orbitals and HESS at all
                    2  Punch all orbitals at all
                    1  same as 0, plus punch HESS at all
                    0  Punch all orbitals at 0+L, otherwise only
                       occupied orbitals (default)
                   -1  Punch occ orbitals at 0+L only
                   -2  Never punch orbitals

>>$ZMAT orttol=1d-9 hbond=0 ifdmod=2

See the following thread:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C38afd7daeaKC-7284-19-00.htm

>>$soscf crit=10000

This parameter forces SOSCF to allow huge norms of rotation vector,
up to 1000 by magnitude. Huge vectors will be renormalized,
and Firefly will continue to execute SCF procedure, rather than
abort its run.

>What do these do?

>There is no IVEC1(1) in $ZMAT while it seems working correctly according to IFZMAT(1). Instead, there is IFREEZ(1)=24 in $statpt which I think can be safely deleted.

Indeed, the IVEC1 and IVEC2 of $surf should not be used in this
regime, as well as IFREEZ of $statpt (unless you need in addition
to freeze some cartesian coordinates).

Regards,
Alex Granovsky


>    
>I appreciate your help.
>                    
>Sei  

>On Fri Dec 10 '10 2:56am, Pavel Strashnov wrote
>-----------------------------------------------
>>Hi Sei,

>>you can overcome the problem by using DLCs.

>>To do so simply add
>> $ZMAT dlc=.t. auto=.t. scan=.t. autofv=.t. IFZMAT(1)=3,10,3,2,4 $END
>>and delete vect1(24)=1 from $surf group.

>>Also you may want to add
>>       NONVDW(1)=2,4
>>       hbond=0
>>       ifdmod=2
>> to $ZMAT to improve your results.
>> Please find test job results attached.

>>On Thu Dec 9 '10 6:31am, sei higahsiya wrote
>>--------------------------------------------
>>>Hi Pavel,

>>>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


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