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.)
- 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?
- (1.72 KiB) Downloaded 76 times
- (91 Bytes) Downloaded 80 times
- (113.93 KiB) Downloaded 84 times
- Posts: 404
- 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: 131
- 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!
Who is online
Users browsing this forum: No registered users and 6 guests