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Alex Granovsky

gran@classic.chem.msu.su

Dear Bernhard,

As I guessed, the transformation of displacement from internal

coordinates to cartesians did not completely converged:

TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001721 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 15 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 16 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 17 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 18 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 19 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 20 IS 0.00000001 WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS DID NOT CONVERGE IN 20 ITERATIONS. MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000004 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000045

In fact, transformation almost converged but default convergence

criterion was not satisfied, most likely due to numerical noise.

I'd recommend you to loosen this criterion a bit. Add the following

line to your input:

$zmat cnvtol=1.0D-7 $end

Note, the default value of cnvtol is 1.0D-8

See Firefly's manual for more information on $zmat input group

and on cnvtol keyword in particular.

All the best,

Alex

On Thu Mar 30 '17 9:36pm, Bernhard Dick wrote

---------------------------------------------

>dear Alex,

>sorry for the delay, I needed to reconstruct the problem since the files were already overwritten. Here is the example, including the BASIS.LIB file.

>with best regards,

>Bernhard

>

>

>

>

>On Tue Mar 28 '17 4:45pm, Alex Granovsky wrote

>----------------------------------------------

>>Dear Bernhard,

>>the error message you encountered means that transformation of displacement

>>from internal coordinates to cartesians failed. This is rather unusual situation,

>>especially for a bond length type variable.

>>This problem could be caused by the ill-defined Z-matrix.

>>Could you please send me your complete input file for some experiments?

>>All the best,

>>Alex

>>

>>

>>

>>

>>On Mon Mar 27 '17 11:18am, Bernhard Dick wrote

>>----------------------------------------------

>>>I want to make an unrelaxed scan with coordinates defined in a Z-matrix. I get the error message:

>>> Fatal error in SRFONE, error code = -1

>>>The relevant groups in the input are:

>>> $STATPT NSTEP=50 IFREEZ(1)=13 $END

>>> $SURF NDISP1=55 DISP1=0.05 ORIG1=0.0 VECT1(13)=1 NSURF=3 $END

>>>i.e., coordinate #13 in the Z-matrix is scanned. In this particular case the coordinate is a bond length, i.e., the same scan can also be perfromed with:

>>> $STATPT NSTEP=50 $END

>>> $SURF NDISP1=55 DISP1=0.05 ORIG1=0.0 IVEC1(1)=1,7 IGRP1(1)=7,8 NSURF=3 $END

>>>Could it be that SURFACE in ZMT coordinates only works with bond angles and dihedrals?

>>>best regards,

>>>Bernhard

>>>

Fri Mar 31 '17 8:14pm

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