Restart an MCSCF excited-state calculation

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
ewapa
Posts: 2
Joined: 23 Mar 2018, 16:07
First name(s): Ewa
Last name(s): Pastorczak
Affiliation: Lodz University of Technology
Country: Poland

Restart an MCSCF excited-state calculation

Post by ewapa » 23 Mar 2018, 16:20

Dear Users,

I am trying to produce an MCSCF dissociation curve of the first excited state \Sigma_g of H2. When trying to restart a computation using SIRIUS.RST, I get the following error:

@@*** (OPTST) MC start vectors not found on SIRIUS.RST,
@@ .RESTART not possible.

Analogous computations for the ground state run without problems. Is the restart impossible for excited states?

I attach the .out file. I am running the computations without symmetry and I would like to keep it that way.

Best,

Ewa
Attachments
H2_1.401_S1_res.out
(21.85 KiB) Downloaded 68 times

User avatar
magnus
Posts: 438
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: Restart an MCSCF excited-state calculation

Post by magnus » 06 Apr 2018, 08:53

Perhaps it is worth a try to restart using the following input instead of .RESTART?

Code: Select all

*ORBITAL INPUT
.MOSTART
NEWORB
*CI VECTOR
.STARTOLDCI

hjaaj
Posts: 284
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: Restart an MCSCF excited-state calculation

Post by hjaaj » 06 Apr 2018, 09:51

I suppose you want to do bigger calculations? Because the one in your output file is so small it is not worth bothering with restart.

But I would like to find out what happened. The restart file "SIRIUS.RST" contains labels about the information saved in it, and one can read these labels with the linux command "strings -32 SIRIUS.RST". If you still have the SIRIUS.RST file, if you post the output of "strings -32 SIRIUS.RST" I have a better chance for giving an answer to why it did not work.

ewapa
Posts: 2
Joined: 23 Mar 2018, 16:07
First name(s): Ewa
Last name(s): Pastorczak
Affiliation: Lodz University of Technology
Country: Poland

Re: Restart an MCSCF excited-state calculation

Post by ewapa » 11 Apr 2018, 09:08

hjaaj wrote:
06 Apr 2018, 09:51
I suppose you want to do bigger calculations? Because the one in your output file is so small it is not worth bothering with restart.
Yes. In fact, the suggested

Code: Select all

*ORBITAL INPUT
.MOSTART
NEWORB
*CI VECTOR
.STARTOLDCI
works and is probably all I need.
But I would like to find out what happened. The restart file "SIRIUS.RST" contains labels about the information saved in it, and one can read these labels with the linux command "strings -32 SIRIUS.RST". If you still have the SIRIUS.RST file, if you post the output of "strings -32 SIRIUS.RST" I have a better chance for giving an answer to why it did not work.
Not the same file, but the error reproduces with this one:

Code: Select all

********26Mar18 14:42:23BASINFO  
********26Mar18 NEOSAVE OLDORB   
********26Mar18 NEOSAVE RESTART  
********26Mar18 14:42:23LREDUCED 
********26Mar18 14:42:23ROTKAPPA 
********   1   1CNOSAVE STARTVEC 
********26Mar18 (MCOPT) NATOCC   
********26Mar18 (CNOORB)NEWORB   
********26Mar18 14:42:23EODATA 

Post Reply

Who is online

Users browsing this forum: No registered users and 5 guests