CGTO no. 1 for block 1 of s type has zero norm

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
Addiw7
Posts: 76
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

CGTO no. 1 for block 1 of s type has zero norm

Post by Addiw7 » 21 May 2016, 16:10

Dear Dalton Experts,

I am trying to upload an external basis set that I got from ESML.
I do not understand why I get an error related to number of contracted basis sets.
I am attaching my basis set file, input files and output file.

Best regards,
Dawid Grabarek
Attachments
ext-basis-set.tar.gz
(7.33 KiB) Downloaded 292 times

hjaaj
Posts: 313
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: CGTO no. 1 for block 1 of s type has zero norm

Post by hjaaj » 21 May 2016, 20:25

Dear Dawid, when you edited the download from EMSL you changed

Code: Select all

! HYDROGEN       (6s) -> [4s]
! HYDROGEN       (6s) -> [4s]
! s functions
H    6    4
to

Code: Select all

a 1
$ HYDROGEN       (6s) -> [4s]
$ HYDROGEN       (1s)
$ S-TYPE FUNCTIONS
     6    4    0
 
The problem for Dalton is that you changed the "H" in the last line to a blank " ", however, Dalton reads this line with a "(3I5)" format, that is, with 5 characters per number. The "6" in last line above is in column 6, therefore there are only blanks in the first five characters, and that is then read by the fortran code as a zero. As you can see in your output, the basis set was interpreted as 0 primitive GTOs and 6 CGTOs, instead of the correct 6 primitive GTOs and 4 CGTOs.

-- Hans Jørgen.

PS. I have modified the code, so if I did it correctly, in the next Dalton2016.2, it should read the EMSL basis set files directly without modifications.

Addiw7
Posts: 76
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: CGTO no. 1 for block 1 of s type has zero norm

Post by Addiw7 » 22 May 2016, 08:34

Dear Professor Jensen,

Thank you for your reply. I thought so that my format is somehow wrong but I couldn't figure out why.
Now it seems to work fine.

Best regards,
Dawid Grabarek

Post Reply

Who is online

Users browsing this forum: No registered users and 2 guests