The ROOTS Settings do not match the output

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Please upload an output file showing the problem, if applicable.
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wanghong
Posts: 9
Joined: 30 May 2019, 09:01
First name(s): hong
Last name(s): wang
Affiliation: Nanjing Tech University
Country: China

The ROOTS Settings do not match the output

Post by wanghong » 06 Jun 2019, 02:50

Dear all:
No matter for DALTON of 2015 or DALTON of 2018, when the input ROOTS are larger than 10, the output file always has only 10 states. May I ask what is the setting except the problem?I would appreciate it if you could help me.Looking forward to your reply. :D
Attached are my input files and output files.
Attachments
HF.out
(115.7 KiB) Downloaded 5 times
HF.mol
(249 Bytes) Downloaded 3 times
HF.dal
(161 Bytes) Downloaded 4 times

hjaaj
Posts: 308
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
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Affiliation: Universith of Southern Denmark
Country: Denmark

Re: The ROOTS Settings do not match the output

Post by hjaaj » 06 Jun 2019, 08:37

As is written in the output file you uploaded:

Code: Select all

 WARNING: infhso.h is currently dimensioned to max. 10 excited states of any symmetry.
 1 specification(s) under .ROOTS have been reduced to this value.
To get more than 10 roots, change this line in .../DALTON/include/infhso.h :

Code: Select all

      PARAMETER (MXPHOS = 10)
to the value you want and rebuild dalton.x with make.

wanghong
Posts: 9
Joined: 30 May 2019, 09:01
First name(s): hong
Last name(s): wang
Affiliation: Nanjing Tech University
Country: China

Re: The ROOTS Settings do not match the output

Post by wanghong » 06 Jun 2019, 09:54

Thank you so much.
This problem has been bothering me for a long time. I really appreciate your help.

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