Dear all,
I had an issue running quadratic response calculations. I'm not sure what is the issue so I attached everything.
Many thanks and best regards
Error running quadratic response calculations
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- Posts: 3
- Joined: 19 Jun 2015, 15:16
- First name(s): Chao
- Last name(s): Wang
- Affiliation: GaTech
- Country: United States
Error running quadratic response calculations
- Attachments
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- TPA_SB3J_CAMB3LYP_METHYLCL.out
- (26.9 KiB) Downloaded 145 times
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- TPA_SB3J.out
- (209.71 KiB) Downloaded 123 times
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- TPA.dal
- (144 Bytes) Downloaded 129 times
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- SB3J.mol
- (3.67 KiB) Downloaded 128 times
- magnus
- Posts: 524
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Aarhus University
- Country: Denmark
Re: Error running quadratic response calculations
I can reproduce the error but can get around it by not using symmetry, i.e. add
NoSymmetry
on the 5th line in the molecule file.-
- Posts: 395
- Joined: 27 Jun 2013, 18:44
- First name(s): Hans Jørgen
- Middle name(s): Aagaard
- Last name(s): Jensen
- Affiliation: Universith of Southern Denmark
- Country: Denmark
Re: Error running quadratic response calculations
You asked for automatic detection of symmetry, and it found inversion symmetry. Thus number of irreps is two, and you must specify two numbers for .ROOTS : in this case number of excitations of gerade symmetry and number of excitations of ungerade symmetry to be calculated.
If you specify .NOSYMMETRY the calculation will be run without symmetry and you only need to specify one number for .ROOTS.
If you specify .NOSYMMETRY the calculation will be run without symmetry and you only need to specify one number for .ROOTS.
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- Posts: 3
- Joined: 19 Jun 2015, 15:16
- First name(s): Chao
- Last name(s): Wang
- Affiliation: GaTech
- Country: United States
Re: Error running quadratic response calculations
Hello magnus and hjaaj,
It works! Thank you very much!
It works! Thank you very much!
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