Find answers or ask questions regarding Dalton calculations.
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- Posts: 1
- Joined: 28 Apr 2017, 10:51
- First name(s): Oleg
- Last name(s): Gromov
- Affiliation: MSU
- Country: Russian Federation
Dear Dalton users and mantainers
I was trying to calculate vibrational frequencies of a nitroxide radical, but keep getting following error:
Code: Select all
Number of electrons from numerical integration: 86.000027
Number of electrons from orbital occupations: 87.000000
Error in the number of electrons: -0.999973
Error larger than DFTELS (set input): 0.001000
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Fri Apr 28 12:31:39 2017
Host name : Monster
@ MPI MASTER, node no.: 0
@ Reason: Wrong number of electrons in DFTINT. Calculation aborted.
This is clearly not the numerical instability, whether there is a known way to correct this behaviour?
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- Posts: 423
- 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
As far as I know analytical geometric Hessians aren't fully implemented for open-shell DFT. This has been fixed in a newer version so that Dalton stops with an error message.
- Posts: 137
- Joined: 24 Sep 2014, 08:36
- First name(s): yan
- Last name(s): xiong
- Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
- Country: China
The error also appears when DAlTON2016.2 is used even if Prof. Jessen's proposal of the modification of sirinp.F is employed for the open shell situation.
Very Best Regards!
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