Firefly and PC GAMESS-related discussion club


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



Re^2: ILLEGAL GENERAL BASIS FUNCTION REQUESTED.

Ritesh
riteshruhela@gmail.com


Dear Thomas,

I have made the input file incuding the basis set for Pu along with respective ECP.
still the same error message is appearing.Sorry to trouble again.
I have attached the modified input file.

Please see it and advice.

With regards

On Tue Jun 19 '12 10:42am, Thomas wrote
---------------------------------------
>Dear Ritesh,

>The problem is that you didn't specify a basis set for the Pu atom. Though you did specify an ECP for Pu, you also have to use a basis set to describe its valence electrons -- the ECP describes only core electrons.
>
>
>Kind regards,
>Thom
>
>
>
>
>On Tue Jun 19 '12 4:10am, Ritesh wrote
>--------------------------------------
>>Dear All,

>>During the optimization of Pu complex, the following error was observed.

>>"ILLEGAL GENERAL  BASIS FUNCTION REQUESTED."

>>Please advice.

>>The input file is attached.

>>

This message contains the 6 kb attachment
[ Pu opt test 3.txt ] Modified Input file


[ Previous ] [ Next ] [ Index ]           Tue Jun 19 '12 2:26pm
[ Reply ] [ Edit ] [ Delete ]           This message read 704 times