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Wibren Oosterbaan
wibren.oosterbaan@gmail.com

In my calculations (FF 7.1.G, build 5618) I frequently encounter linear dependencies in the basis set. I have tried to find an efficient way to delete the specific basis set functions that cause these dependencies (often the same S AOs). I thought it would be easy to make an external basis set file (BASIS.LIB) in which I define my own 6-31G(d) basis set (W631Gd) with, for example, TWO types of C atoms; "C" with the regular 6-31(d) basis and "C-" in which I have deleted the S orbital that is often causing the linear dependence. Thus, BASIS.LIB would contain:

C W631Gd
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

C- W631Gd
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        
P   1
 1      0.1687144              1.0000000              1.0000000
D   1
 1      0.8000000              1.0000000

and in the input file, I would just change in the $DATA field:

C           6.0  -0.3937063495   3.5846709532  -0.0501998766

into

C-          6.0  -0.3937063495   3.5846709532  -0.0501998766

Unfortunately, this does not work. FF takes for both C and C- the regular 6-31(d) basis, probably because the label C or C- does not have any meaning to the program. I have attached a simple (check run) example. In the output on Lines 1569 and 1639 one can see that the C- atom still has "L", not "P".

My question is: is there a way to make this work? I mean; without having to specify the basis set of each atom explicitely in the $DATA field?
If not; could this perhaps be an idea to be incorporated in some future FF version; the ability to define 2 or more bases for one atom type in BASIS.LIB?

In that case, it would just be an alternative way to incorporate the suggestion made here:http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C362d8caf4SZP-7774-1246+00.htm

Best regards and Happy Easter (!) to whom it applies,
Wibren

This message contains the 26 kb attachment [ example.zip ] input, output and BASIS.LIB examples