NBO 6.0 NRT calculation problems

Re: NBO 6.0 NRT calculation problems

Postby ericg » Thu Nov 13, 2014 6:24 pm

Kieran,

You could add the additional resonance structures for the pyrrole rings, but doing so could potentially result in more reference forms (in $NRTSTR) than you might wish to handle. If both pyrrole rings have five structures, and both benzene rings have two, the total number of reference structures would be 5x5x2x2 = 100. (Note that default NRT is dimensioned to handle up to 20 reference structures. 100 structures will require that you increase the default using the NRTREF keyword in the $NBO keylist.)

If you are only interested in bonding between the metal center and the benzene rings, then I would recommend fixing the resonance form of the pyrrole rings and using only the four Kekule forms as shown above. The single structure representation of the pyrrole ligands should have limited effect on the resonance description of the eta-6 interactions.

Eric
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Re: NBO 6.0 NRT calculation problems

Postby ktpob » Fri Nov 14, 2014 7:18 am

Eric,

Unfortunately this still hasn't worked. The error message is the same every time:

Error reading bond orbitals for structure 1 of the $NRTSTR keylist

NRTSTR: error reading bonds in $NRTSTR keylist

I've checked over again and I can't see anything wrong with my resonance structures.

Thanks

Kieran
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Re: NBO 6.0 NRT calculation problems

Postby ericg » Sat Nov 15, 2014 6:54 pm

Kieran,

You must have an error in the specification of bonds in one of your resonance structures, or perhaps a missing END (to terminate BOND). NBO6 provides somewhat more detailed error messages than NBO5 to help locate such problems.

Eric
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Re: NBO 6.0 NRT calculation problems

Postby gilles » Fri Jan 09, 2015 11:32 am

Eric,

I have similar error with a larger molecules (cartesian coordinates below). This is a dicationic singlet molecule. I have used B3PW91/6-311+G(d,p) level.
I restrict the NRT analyze to atoms <1 2 3>. This works with the unsubstituted molecule. With the substituted one, I have tried different keywords but this never works:
* NRTTHR=5.0 or 10.0
* NRTMEM=10
* NRTFDM (in somes cases, the error message indicates : "Significant Rydberg density detected by VALDM; consider using NRTFDM"
* without or with 2 references structures
* NRTCHG=0

At best, the output does not indicate any error,

> NATURAL RESONANCE THEORY ANALYSIS:
>
> Maximum reference structures : 20
> Maximum resonance structures : 300
> Memory requirements : 71191638 words of 94738325 available
>
> User-requested resonance units:
> 1. <P1,N2,C3>
>
> 2 reference structure(s) read from $NRTSTR keylist

but the job never finishes even after several days.

Please could you help me and tell me what is wrong with these calculations ?
Best,
Gilles

----
Cartesian coordinates and NRTSTR structures
----
$NRTSTR
STR
LONE 1 1 3 1 END
BOND D 1 2 S 1 3 S 2 4 S 2 5 S 3 6 S 3 7 S 4 8 S 4 9 S 4 13 S 5 17 S 5 18
S 5 22 S 6 26 S 6 37 S 6 48 S 7 59 S 7 70 S 7 81 S 9 10 S 9 11 S 9 12
S 13 14 S 13 15 S 13 16 S 18 19 S 18 20 S 18 21 S 22 23 S 22 24 S 22 25
D 26 27 S 26 31 S 27 28 S 27 32 D 28 29 S 28 33 S 29 30 S 29 34 D 30 31
S 30 35 S 31 36 D 37 38 S 37 42 S 38 39 S 38 43 D 39 40 S 39 44 S 40 41
S 40 45 D 41 42 S 41 46 S 42 47 D 48 49 S 48 53 S 49 50 S 49 54 D 50 51
S 50 55 S 51 52 S 51 56 D 52 53 S 52 57 S 53 58 D 59 60 S 59 64 S 60 61
S 60 65 D 61 62 S 61 66 S 62 63 S 62 67 D 63 64 S 63 68 S 64 69 S 70 71
D 70 75 D 71 72 S 71 76 S 72 73 S 72 77 D 73 74 S 73 78 S 74 75 S 74 79
S 75 80 D 81 82 S 81 86 S 82 83 S 82 87 D 83 84 S 83 88 S 84 85 S 84 89
D 85 86 S 85 90 S 86 91 END
END
STR
LONE 1 1 2 1 END
BOND S 1 2 D 1 3 S 2 4 S 2 5 S 3 6 S 3 7 S 4 8 S 4 9 S 4 13 S 5 17 S 5 18
S 5 22 S 6 26 S 6 37 S 6 48 S 7 59 S 7 70 S 7 81 S 9 10 S 9 11 S 9 12
S 13 14 S 13 15 S 13 16 S 18 19 S 18 20 S 18 21 S 22 23 S 22 24 S 22 25
D 26 27 S 26 31 S 27 28 S 27 32 D 28 29 S 28 33 S 29 30 S 29 34 D 30 31
S 30 35 S 31 36 D 37 38 S 37 42 S 38 39 S 38 43 D 39 40 S 39 44 S 40 41
S 40 45 D 41 42 S 41 46 S 42 47 D 48 49 S 48 53 S 49 50 S 49 54 D 50 51
S 50 55 S 51 52 S 51 56 D 52 53 S 52 57 S 53 58 D 59 60 S 59 64 S 60 61
S 60 65 D 61 62 S 61 66 S 62 63 S 62 67 D 63 64 S 63 68 S 64 69 S 70 71
D 70 75 D 71 72 S 71 76 S 72 73 S 72 77 D 73 74 S 73 78 S 74 75 S 74 79
S 75 80 D 81 82 S 81 86 S 82 83 S 82 87 D 83 84 S 83 88 S 84 85 S 84 89
D 85 86 S 85 90 S 86 91 END
END
$END
$COORD
****
15 15 -0.818000 2.051035 -0.136059
7 7 -2.442420 2.249959 0.051655
6 6 -0.132856 0.457859 0.056966
6 6 -2.873480 3.679920 -0.246463
6 6 -3.536776 1.352974 0.509914
15 15 -0.873797 -1.193004 0.063294
15 15 1.684917 0.620051 -0.023128
1 1 -3.942521 3.680286 -0.025965
6 6 -2.210037 4.694348 0.683730
1 1 -2.336190 4.414916 1.734275
1 1 -1.140939 4.806526 0.475213
1 1 -2.678038 5.673342 0.538114
6 6 -2.698111 4.025318 -1.723095
1 1 -3.179304 3.283354 -2.367520
1 1 -3.155720 4.998573 -1.927843
1 1 -1.638667 4.094993 -1.995122
1 1 -3.079797 0.374003 0.660651
6 6 -4.101937 1.823645 1.853462
1 1 -3.315465 1.968277 2.599929
1 1 -4.795871 1.065897 2.230970
1 1 -4.663598 2.758552 1.763203
6 6 -4.633676 1.202178 -0.543700
1 1 -4.227933 0.870079 -1.501940
1 1 -5.188301 2.132233 -0.701149
1 1 -5.354139 0.454307 -0.198545
6 6 -2.180438 -1.250365 -1.200412
6 6 -1.989338 -0.605759 -2.431656
6 6 -2.911823 -0.780460 -3.461381
6 6 -4.029958 -1.592118 -3.269213
6 6 -4.229441 -2.224448 -2.042413
6 6 -3.309893 -2.059321 -1.009069
1 1 -1.115027 0.015965 -2.595248
1 1 -2.755536 -0.284036 -4.414862
1 1 -4.746073 -1.729624 -4.074210
1 1 -5.102945 -2.850841 -1.887045
1 1 -3.482368 -2.555168 -0.059075
6 6 -1.557724 -1.627999 1.690771
6 6 -1.757689 -0.660895 2.685004
6 6 -2.301815 -1.023352 3.915059
6 6 -2.653976 -2.350294 4.159525
6 6 -2.450636 -3.319777 3.177153
6 6 -1.898164 -2.967452 1.948577
1 1 -1.473144 0.372248 2.506306
1 1 -2.446795 -0.269900 4.683786
1 1 -3.078574 -2.631276 5.118960
1 1 -2.713089 -4.355893 3.369590
1 1 -1.718954 -3.737498 1.203415
6 6 0.282579 -2.535742 -0.352466
6 6 1.082135 -3.114531 0.647404
6 6 1.902209 -4.196236 0.340885
6 6 1.924910 -4.714260 -0.954174
6 6 1.128455 -4.146227 -1.947648
6 6 0.307581 -3.061443 -1.653353
1 1 1.054692 -2.741976 1.665505
1 1 2.509616 -4.646241 1.120805
1 1 2.552753 -5.570347 -1.184793
1 1 1.132948 -4.556524 -2.953030
1 1 -0.321187 -2.643547 -2.431965
6 6 2.531104 0.025157 1.466096
6 6 1.834693 -0.387698 2.606408
6 6 2.531094 -0.732733 3.763989
6 6 3.922065 -0.660181 3.791019
6 6 4.620752 -0.223983 2.663827
6 6 3.933072 0.130361 1.507820
1 1 0.751217 -0.429378 2.604172
1 1 1.983120 -1.049575 4.646633
1 1 4.463110 -0.927263 4.694176
1 1 5.703634 -0.145658 2.688814
1 1 4.488087 0.505223 0.652024
6 6 2.321289 -0.201202 -1.510272
6 6 3.352985 -1.145926 -1.454614
6 6 3.858713 -1.689545 -2.633878
6 6 3.341910 -1.300340 -3.867875
6 6 2.302283 -0.371075 -3.928091
6 6 1.789484 0.174808 -2.755538
1 1 3.753705 -1.470558 -0.500720
1 1 4.661901 -2.418811 -2.584867
1 1 3.747121 -1.720315 -4.784010
1 1 1.897226 -0.066061 -4.888707
1 1 0.987831 0.907243 -2.814061
6 6 2.163190 2.377845 -0.089455
6 6 2.622963 2.985843 -1.264331
6 6 3.018951 4.322292 -1.242673
6 6 2.960197 5.054388 -0.059107
6 6 2.516396 4.447189 1.117534
6 6 2.126165 3.113363 1.108985
1 1 2.698510 2.426212 -2.189944
1 1 3.385576 4.785792 -2.153827
1 1 3.275303 6.093828 -0.047481
1 1 2.490335 5.009383 2.046428
1 1 1.809187 2.643566 2.036268
$END
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