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Re^8: linear dependence and gradient out of range errors

David G.
david.grifith@gmail.com


Dear Sanya

However I disagree with changing the basis sets but I changed them as proposed by you and also I added $CONTRL d5=1 (or d5=.t.) NZVAR= $END to my input file. Again I got 2 errors. For the small system (~ 10 atoms) the error was exactly the same as the previous run and for the large system ( ~ 200 atoms) I got this error : NO MORE THAN 30 GAUSSIANS PER SHELL.

Attached please find the input and output files. Many Thanks for your attention



--
Sincerely Yours
David G.
JCU
 




On Thu Jan 13 '11 1:11am, sanya wrote
-------------------------------------
>I'd suggest some additions to your input files: $CONTRL d5=1 (or d5=.t.) NZVAR= $END

>d5 activates use of spherical basis set, which reduces the number of d functions from 6 to 5 per atom. This option will help you overcome (at least, partially) linear dependence problem.

>Nonzero NZVAR activates optimization in DLC rather than cartesian coordinates. Erratic optimization in your first example was probably due to the use of cartesians.

>As for your examples, I saw 6-31+G* basis on carbons and 6-31G basis on hydrogens, while your systems require 6-31G* on carbons (they all may be regarded as inner atoms) and 6-31+G* on hydrogens, because all of them are peripheral:

>CARBON
>S   6
>  1   3047.5249000              0.0018347        
>  2    457.3695100              0.0140373        
>  3    103.9486900              0.0688426        
>  4     29.2101550              0.2321844        
>  5      9.2866630              0.4679413        
>  6      3.1639270              0.3623120        
>L   3
>  1      7.8682724             -0.1193324              0.0689991        
>  2      1.8812885             -0.1608542              0.3164240        
>  3      0.5442493              1.1434564              0.7443083        
>L   1
>  1      0.1687144              1.0000000              1.0000000        
>D   1
>  1      0.8000000              1.0000000

>HYDROGEN
>S   3
>  1     18.7311370              0.03349460      
>  2      2.8253937              0.23472695      
>  3      0.6401217              0.81375733      
>S   1
>  1      0.1612778              1.0000000        
>S   1
>  1      0.0360000              1.0000000        
>P   1
>  1      1.1000000              1.0000000

>Note that the new carbon basis set has no diffuse L (sp) shell with the exponent of 0.0438000, while the new hydrogen basis set has two additional shells, diffuse s with the exponent of 0.0360000 and polarization p with the exponent of 1.1000000.

>So, try to change both $CONTRL group and basis sets.

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