Error NBO6.0 with ORCA 3.0.3

Error NBO6.0 with ORCA 3.0.3

Postby jvanbuel » Tue May 31, 2016 7:42 am

Hello,

When I try to run an ORCA calculation using the NBO keyword, ORCA outputs the following error (right after the Mayer Population Analysis):

"Error: read an unknown NBO type
NBOTYP(43) = 3
don't know how to deal with this

An error has occurred in the SCF module
CALLING COMMAND: orca_scf test.gbw b
RETURN CODE: 64
ABORTING THE RUN"

It correctly outputs both the .47 file and the .NBOOUT file. Does anybody know how to solve or circumvent this?

Thanks in advance,

Jan

P.S.: I'm using the 64-bit NBO6 and genNBO executables from the NBOPro distribution for Windows.
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Re: Error NBO6.0 with ORCA 3.0.3

Postby ericg » Tue May 31, 2016 8:05 am

Jan,

NBO 43 for your system is a 3-center orbital, and ORCA apparently doesn't know what to do with this. ORCA probably only expects 1- and 2-center NBOs.

If you are using the most recent distribution of NBO6 (download the current distribution of NBOPro if you're not), you can avoid this issue by restricting the NBO search to 1- and 2-center orbitals only (the default is 1-, 2-, and 3-center). This is accomplished using the MCB keyword in $NBO:

$NBO MCB=-3 $END

The "minus three" disables the search for 3-center orbitals.

Eric
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Re: Error NBO6.0 with ORCA 3.0.3

Postby jvanbuel » Tue May 31, 2016 8:43 am

Dear Eric,

Thanks for your (super-) quick reply! Your solution works like a charm!

Thanks again,

Jan
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Re: Error NBO6.0 with ORCA 3.0.3

Postby ericg » Tue Jun 07, 2016 8:09 pm

Are you using the most recent distribution on NBO6 (posted in mid-May)? This distribution may fix this problem.

Eric
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Re: Error NBO6.0 with ORCA 3.0.3

Postby ericg » Fri Jun 10, 2016 4:25 am

It appears that NBO output is being written to test3_nbo.nboout. Does this file give any clues? Does NBO appear to complete successfully, at least according to this file?

Eric
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Re: Error NBO6.0 with ORCA 3.0.3

Postby ericg » Tue Jun 14, 2016 4:24 am

I suspect that your FILE47 is fine, if it works with NBOPro.

That Orca writes a good FILE47 but doesn't receive any output in the .nboout file suggests that GenNBO/NBO6 are not executing. Are you sure that your GENEXE and NBOEXE environment variables are set appropriately?

Eric
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Re: Error NBO6.0 with ORCA 3.0.3

Postby Raxonan » Mon Jun 20, 2016 10:12 am

I am having a similar error.

Error: read an unknown NBO type
NBOTYP(1)=326
don't know how to deal with this

An error has occured in the SCF module
CALLING COMMAND: mpirun -np 4 c:\Orca\orca_scf_mpi.exe RuIInbo.gbw b
RETURN CODE : 64
ABORTING THE RUN

How to deal with this? Thank you.
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Re: Error NBO6.0 with ORCA 3.0.3

Postby ericg » Mon Jun 20, 2016 10:26 am

Can you post a sample Orca input file so that I can test this myself?

Eric
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Re: Error NBO6.0 with ORCA 3.0.3

Postby Raxonan » Mon Jun 20, 2016 10:37 am

Before I post a sample, I tested nbo6.0 with the orca ch3.inp from the test directory and got this error:

Error: error in reading NBOs

An error has occured in the SCF module
CALLING COMMAND: orca_scf ch3.gbw b
RETURN CODE : 64
ABORTING THE RUN

But when I tested with the ch3nh2.inp file everything went fine.


Can this be related?

Anyway, here is the orca file that I tried to run:

! PAL4 RKS PBE0 ECP{SDD=[Ru]} 6-31+G* NBO


*int 1 1
Ru 0 0 0 0.000000 0.000 0.000
N 1 0 0 2.166142 0.000 0.000
H 2 1 0 1.019326 118.389 0.000
H 2 1 3 1.019784 116.607 232.291
N 1 2 3 2.165521 86.456 307.946
H 5 1 2 1.019458 116.385 178.484
H 5 1 2 1.019714 118.476 50.946
N 1 2 3 2.222611 94.827 42.388
H 8 1 2 1.019452 113.594 153.260
H 8 1 2 1.019255 113.040 33.208
N 1 2 3 2.164387 170.262 222.782
H 11 1 5 1.028714 102.171 255.404
H 11 1 5 1.019697 118.585 138.344
N 1 2 3 2.165269 92.795 137.457
H 14 1 2 1.019188 116.306 348.545
H 14 1 2 1.019259 118.269 221.388
H 2 1 3 1.028728 102.068 117.158
H 5 1 2 1.028577 102.361 293.867
H 8 1 2 1.019349 113.287 273.170
H 11 1 14 1.019377 116.434 181.262
H 14 1 2 1.028256 102.512 104.060
N 1 2 3 2.016758 85.118 222.411
N 22 1 2 1.321905 122.245 223.634
N 22 1 2 1.322146 122.283 43.527
C 24 22 1 1.363751 104.744 180.110
C 23 22 1 1.363745 104.755 179.944
C 25 24 22 1.406200 131.234 179.927
C 27 25 24 1.380482 116.937 179.957
C 28 27 25 1.418784 121.816 359.949
C 29 28 27 1.380514 121.802 0.110
H 27 25 24 1.086404 121.340 359.961
H 28 27 25 1.086592 119.450 179.994
H 29 28 27 1.086232 118.723 180.117
H 30 29 28 1.086417 121.715 179.996
end

Thank you for your quick answer.
Last edited by Raxonan on Wed Jun 22, 2016 5:50 am, edited 1 time in total.
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Re: Error NBO6.0 with ORCA 3.0.3

Postby Raxonan » Tue Jun 21, 2016 6:23 am

I was testing here and found out that when I run the nbo keyword on ORCA with a singlet state molecule everything goes ok.
But when I try to run with a charged molecule or a spin multiplicity greater than 1 I get the error that ORCA cannot find the NBOs.

Another thing that happened is that I tried to perform the NBO run with the non-optimized geometry of the Ru complex posted above and then everything went fine. Is it possible that the optimization went wrong and the structure that I have be te cause of the error I am getting?
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