Wrong number of electrons in Open Shell frequencies

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Shorku
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Wrong number of electrons in Open Shell frequencies

Post by Shorku » 28 Apr 2017, 11:31

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
   Calculation aborted.

  --- 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?
Attachments
TEMPOopt_svp.mol
(1.72 KiB) Downloaded 55 times
b3lyp_vib.dal
(91 Bytes) Downloaded 54 times
b3lyp_vib_TEMPOopt_svp.out
(113.93 KiB) Downloaded 55 times

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magnus
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Re: Wrong number of electrons in Open Shell frequencies

Post by magnus » 28 Apr 2017, 21:23

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.

xiongyan21
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Re: Wrong number of electrons in Open Shell frequencies

Post by xiongyan21 » 22 May 2017, 06:35

Dear All
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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