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Re^4: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES

Patrick SK Pang
pangsiukwong@gmail.com


Dear Thomas,

For my case, why did you suggest these two extra coordinate: IXZMAT(1)=4,4,2,3,1, 2,1,4,2? Are there any rules and rationales for designing them?

Regards,

Patrick

On Sun Apr 14 '13 9:47pm, Thomas wrote
--------------------------------------
>Dear Patrick,

>SCAN=.T. triggers the use of a specific scan engine that is designed to be used for scans in DLCs, and that is generally the most suitable for most types of scans. In other words, if you're performing a PES scan in DLCs, it is recommended to specify this keyword as .T.

>IXZMAT can be used to specify an extra array of simple internal coordinates which you want to have added to the list generated by AUTO. Unlike NONVDW, IXZMAT will add only the coordinate(s) you specify. Its format is identical to that of IZMAT.
>
>
>Kind regards,
>Thom
>
>
>
>On Sat Apr 13 '13 8:25pm, Patrick SK Pang wrote
>-----------------------------------------------
>>Dear Alex,

>>How to use the the keyword "scan"? I could not find this keyword in the manual "Firefly_input_rev002[1]".
>>For IXZMAT, are there any rules for designing extra internal coordinates?

>>Regards,

>>Patrick

>>On Sat Apr 13 '13 4:16pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Dear Patrick,

>>>another comment is that your input file is too complicated
>>>in its part related to scan. One could use:

>>>

 $ZMAT DLC=.T. AUTO=.T. $END
 $ZMAT IFZMAT(1)=1,1,3 SCAN=.T. $END
 $ZMAT NONVDW(1)=1,3 $END
 $ZMAT IXZMAT(1)=4,4,2,3,1, 2,1,4,2 $END

>>>where two last lines are added to help Firefly creating good DLCs.

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>
>>>On Thu Apr 11 '13 4:03pm, Patrick SK Pang wrote
>>>-----------------------------------------------
>>>>Dear all,

>>>>During the PES calculation, an error occurred:
>>>>*** ERROR ***
>>>> THERE ARE NOT ENOUGH PRIMITIVE INTERNAL COORDINATES �= � �6
>>>> SO THAT SUBTRACTING THE DESIRED NUMBER OF CONSTRAINTS= � �1
>>>> LEAVES AT LEAST 3N-6= � �6 COORDINATES.
>>>> THIS CONDITION IS LIKELY ONLY FOR VERY SMALL MOLECULES.
>>>> A POSSIBLE CURE IS TO USE -NONVDW- INPUT TO ADD ANOTHER
>>>> COORDINATE TO THE PRIMITIVE SET.

>>>>How can I solve the problem? My input file is as follows.
>>>> $CONTRL RUNTYP=RSURFACE $END
>>>> $CONTRL SCFTYP=ROHF $END
>>>> $CONTRL ICHARG=0 MULT=2 $END
>>>> $CONTRL NZVAR=6 $END
>>>> $ZMAT DLC=.T. AUTO=.T. $END
>>>> $ZMAT NONVDW(1)=1,3 $END
>>>> $ZMAT AUTOFV=.T. $END
>>>> $ZMAT IFZMAT(1)=1,1,3 $END
>>>> $SURF NDISP1=10 DISP1=0.1 IVEC1(1)=3,1 $END
>>>> $SURF IGRP1(1)=1 ORIG1=0 $END
>>>> $SURF REUSE=.T. $END
>>>> $BASIS GBASIS=N31 NGAUSS=6 $END
>>>> $BASIS NDFUNC=1 NPFUNC=1 $END
>>>> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
>>>> $SYSTEM TIMLIM=10000 MWORDS=100 $END
>>>> $P2P P2P=.T. DLB=.T. $END
>>>> $STATPT NSTEP=200 METHOD=GDIIS $END
>>>> $STATPT NOREG=5 $END
>>>> $DATA
>>>>Molecule specification
>>>>C1
>>>> H � � � � � 1.0 �-2.3435327563 �-1.4295899817 �-0.0238032723
>>>> C � � � � � 6.0 �-0.9795164645 �-0.1539031417 �-0.0767996305
>>>> O � � � � � 8.0 �-1.4047028866 �-1.3858686815 �-0.1806826770
>>>> O � � � � � 8.0 �-1.5522821736 � 0.8327670425 � 0.1654033876
>>>> $END

>>>>Best regards,

>>>>Patrick


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