Error running quadratic response calculations

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
superrice
Posts: 3
Joined: 19 Jun 2015, 15:16
First name(s): Chao
Last name(s): Wang
Affiliation: GaTech
Country: United States

Error running quadratic response calculations

Post by superrice » 27 May 2019, 06:49

Dear all,

I had an issue running quadratic response calculations. I'm not sure what is the issue so I attached everything.

Many thanks and best regards
Attachments
TPA_SB3J_CAMB3LYP_METHYLCL.out
(26.9 KiB) Downloaded 26 times
TPA_SB3J.out
(209.71 KiB) Downloaded 17 times
TPA.dal
(144 Bytes) Downloaded 19 times
SB3J.mol
(3.67 KiB) Downloaded 20 times

User avatar
magnus
Posts: 500
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Error running quadratic response calculations

Post by magnus » 27 May 2019, 08:36

I can reproduce the error but can get around it by not using symmetry, i.e. add NoSymmetry on the 5th line in the molecule file.

hjaaj
Posts: 317
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: Error running quadratic response calculations

Post by hjaaj » 27 May 2019, 09:51

You asked for automatic detection of symmetry, and it found inversion symmetry. Thus number of irreps is two, and you must specify two numbers for .ROOTS : in this case number of excitations of gerade symmetry and number of excitations of ungerade symmetry to be calculated.

If you specify .NOSYMMETRY the calculation will be run without symmetry and you only need to specify one number for .ROOTS.

superrice
Posts: 3
Joined: 19 Jun 2015, 15:16
First name(s): Chao
Last name(s): Wang
Affiliation: GaTech
Country: United States

Re: Error running quadratic response calculations

Post by superrice » 28 May 2019, 05:39

Hello magnus and hjaaj,

It works! Thank you very much!

Post Reply

Who is online

Users browsing this forum: No registered users and 6 guests