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The ROOTS Settings do not match the output

Posted: 06 Jun 2019, 02:50
by wanghong
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.

Re: The ROOTS Settings do not match the output

Posted: 06 Jun 2019, 08:37
by hjaaj
As is written in the output file you uploaded:

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 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 :

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

Re: The ROOTS Settings do not match the output

Posted: 06 Jun 2019, 09:54
by wanghong
Thank you so much.
This problem has been bothering me for a long time. I really appreciate your help.