Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re^3: ILLEGAL BASIS FUNCTION REQUESTED

sanya
sanya@photonics.ru

On Tue Feb 14 '12 4:07am, gensz wrote
-------------------------------------
>On Tue Feb 14 '12 1:07am, sanya wrote
>-------------------------------------
>>In this input, you request diffuse function for 6-311G** basis set for Br. However, there is no such functions, so you get the error message.

>so, how can i use diffuse functions for Br?..pls help

You can add them manually. E.g., as in one of my previous examples: http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35b4d1628Uee-8080-62+00.htm

Something like

BR         35.0  -0.8373221010   0.0000004108   0.0018763918
N311 6
L   1
1      [some exponent less than 0.1]              1.0000000              1.0000000        
D   1
 1      0.4510000              1.0000000        

Unfortunately, there is no reasonable values for the diffuse exponent of Br in 6-311G-type basis set. You may try values
S   1
 1      0.0455930              1.0000000        
P   1
 1      0.0351420              1.0000000        
given as diffuse functions in the aug-cc-pVTZ basis set.

Actually, it is not reasonable to use such all-electron basis sets for Br, because it is heavy enough to use relativistic basis sets (relativistic ECP basis set, such as SBKJ, Stuttgart, or LANL, are OK).

[ Previous ] [ Next ] [ Index ]           Tue Feb 14 '12 4:39am
[ Reply ] [ Edit ] [ Delete ]           This message read 1972 times