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Re^2: *** ERROR, ILLEGAL BASIS FUNCTION TYPE=B IGAUSS= 5

Siddheshwar Chopra
sidhusai@gmail.com


Dear Thomas,
Thank you so much for your kind help. The problem is resolved now. I need one clarification too:
In the $DATA list, if I add Ti-lanl2dz.ecp, I get error. However, the @Ti-lanl2dz.ecp is added in $ECP. The problem gets solved if I add Ti-lanl2dz.bas in $DATA.. Could you explain this? I want to use ONLY the ECPs for Ti.

Regards,

On Tue Oct 11 '16 9:56pm, Thomas Pijper wrote
---------------------------------------------
>Dear Siddheshwar,

>Judging from your output, there is a mistake in how you set up the bases for your input.

>

 INPUT CARD> $DATA                                                                          
 INPUT CARD>input file                                                          
 INPUT CARD>C1                                                                              
 INPUT CARD>Ti    22.0     -1.2401564899   -1.1001363449    0.5311880739                    
 INPUT CARD>S   3                                                                           
 INPUT CARD>  1      4.3720000             -0.3637098                                       
 INPUT CARD>  2      1.0980000              0.8184533                                       
 INPUT CARD>  3      0.4178000              0.4184526                                       
 INPUT CARD>S   4                                                                           
 INPUT CARD>  1      4.3720000              0.2049027                                       
 INPUT CARD>  2      1.0980000             -0.5575413                                       
 INPUT CARD>  3      0.4178000             -0.5893652                                       
 INPUT CARD>  4      0.0872000              1.1451661                                       
 INPUT CARD>S   1                                                                           
 INPUT CARD>  1      0.0314000              1.0000000                                       
 INPUT CARD>P   3                                                                           
 INPUT CARD>  1     12.5200000             -0.0456908                                       
 INPUT CARD>  2      1.4910000              0.6203313                                       
 INPUT CARD>  3      0.4859000              0.4765329                                       
 INPUT CARD>P   1                                                                           
 INPUT CARD>  1      0.0530000              1.0000000                                       
 INPUT CARD>P   1                                                                           
 INPUT CARD>  1      0.0160000              1.0000000                                       
 INPUT CARD>D   4                                                                           
 INPUT CARD>  1     20.2100000              0.0341682                                       
 INPUT CARD>  2      5.4950000              0.1710006                                       
 INPUT CARD>  3      1.6990000              0.4405849                                       
 INPUT CARD>  4      0.4840000              0.6114246                                       
 INPUT CARD>D   1                                                                           
 INPUT CARD>  1      0.1157000              1.0000000                                       
 INPUT CARD>B      5.0     -1.2289344694   -2.1462535922    0.1929150258                    
 INPUT CARD>S   6                                                                           
 INPUT CARD>  1   2068.8823000              0.0018663                                       
 INPUT CARD>  2    310.6495700              0.0142515                                       

>As can be seen, there is no blank line between the end of the definition for Ti and the start of the definition of the next atom (B). It could be that this terminating blank line is missing for your other atoms as well.

>As such, you will either have to add blank lines for the atoms in your $DATA group or add them to the basis files read in by the preprocessor.
>
>
>Kind regards,
>Thom
>
>
>On Tue Oct 11 '16 4:20pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear All,
>>I am facing this issue of illegal basis function. The system consists of B,N,H and Ti atoms. I want to use Lanl2dz ECP on Ti atom, and 6-31G on other atoms. Please find attached the input and output files for your reference. I have made a "basis" folder with Ti-lanl2dz.bas,B-631g.bas,N-631g.bas and H-631g.bas files.
>>Any help is appreciated.

>>Regards,


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