Problem During Optimization.

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varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Problem During Optimization.

Post by varuniitr » 02 Aug 2014, 11:19

Dear LSDalton Users,
I optimized some geometry at 6-31G. But when I tried it using 6-31G* from optimized geometry at 6-31G It gave me following error.
*** Wrong interval specified in WLKBIS (wstpln_ls) ***
XMAX= 0.000000 XMIN= 1.470899

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Sat Aug 2 15:16:42 2014
Host name : cn10

Reason: *** ERROR, Wrong interval in WLKBIS (wstpln_ls)

>>>> Total CPU time used in DALTON: 2 hours 17 minutes 58 seconds
>>>> Total wall time used in DALTON: 2 hours 17 minutes 56 seconds

please help

simensr
Posts: 182
Joined: 28 Aug 2013, 09:54
First name(s): Simen
Middle name(s): Sommerfelt
Last name(s): Reine
Affiliation: University of Oslo
Country: Norway

Re: Problem During Optimization.

Post by simensr » 27 Aug 2014, 08:37

Dear Varuniltr,

Apologies for the long response time on this one. Somehow the geometry step goes wrong, but I cannot really say why. If you still would like help to resolve this, please provide you input/output so that we can look into this.

Kind regards,
Simen

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: Problem During Optimization.

Post by varuniitr » 26 Sep 2014, 07:06

Sir,
I have attached the file in which I am facing problem during Optimization.I have done the same molecule successfully with 6-31G(d). But during the mixed basis set the problem came. Please resolve my problem.
Attachments
OP_LS_PySMA_Mix.out
(1006.8 KiB) Downloaded 300 times

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