CCEQ_SOL VECTORS NOT CONVERGED

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
mcasanova
Posts: 7
Joined: 12 Mar 2019, 01:16
First name(s): Marcos
Last name(s): Casanova
Affiliation: University of Melbourne
Country: Australia

CCEQ_SOL VECTORS NOT CONVERGED

Post by mcasanova » 13 Mar 2019, 01:46

Dears,

I am a new user of the Dalton program and I am trying to get some single-single excited states using the CCSDR(3) method. According to some references (CAMB3LYP, SCS-CC2 and CASPT2) the excitation energies I am looking for should be around 8-10 eV. My problem is that I searched up to 10 excited states and still can not find them and if I increase the number of requested states I got this error:
*** CCEQ_SOL-MAXIMUM DIMENSION OF REDUCED EQUATIONS 200 REACHED.
ALL SOLUTION VECTORS NOT CONVERGED
I will put some output files of my calculations attached to this post. Any help would be appreciated :-)

Kind regards!

output files: (symmetry Cs)
output_try3 (requested states 8 8, working fine)
output_try6 (requested states 10 0, working fine)
output_try7 (requested states 12 0, error)

I also tried requesting 20 20, but I got an error. I can not find that output. :lol:
Attachments
output_try7.out
(144.18 KiB) Downloaded 19 times
output_try6.out
(231.93 KiB) Downloaded 19 times
output_try3.out
(272.39 KiB) Downloaded 20 times

User avatar
magnus
Posts: 480
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: CCEQ_SOL VECTORS NOT CONVERGED

Post by magnus » 13 Mar 2019, 09:59

You made an error in your molecule input. You specify just two atomtypes but there are four so your calculation skips the last two.

mcasanova
Posts: 7
Joined: 12 Mar 2019, 01:16
First name(s): Marcos
Last name(s): Casanova
Affiliation: University of Melbourne
Country: Australia

Re: CCEQ_SOL VECTORS NOT CONVERGED

Post by mcasanova » 14 Mar 2019, 02:06

Oh cheez!
Sorry about the silly question then :)
Thanks for your answer!

Kind regards

Post Reply

Who is online

Users browsing this forum: No registered users and 7 guests