No change in Opt $DEL

No change in Opt $DEL

Postby Tobias Kraemer » Mon Jul 22, 2019 7:30 am

Hello all,

this is me back again, this time with another question. I am running a geometry optimisation on a small model compound using G09 D.01 in combination with NBO6. I have generated a z-matrix in Chemcraft (alternatively Molden) and specified which pair of orbitals I want deleted using the $DEL section. There is virtually no change in the geometry during the optimisation run (it's static), which seems not reasonable to me. Deletion of this particular pair of orbitals should result in a significant change of the structure. I believe this is rather a "technical" problem, and I was hoping for a potential cause and solution to the problem from the forum. See my input for this calculation below. I want to add that I run the test calculation on difluoroethene from the tutorial plus some tests on an even smaller model of the molecule I am actually interested in - in both cases the calculation seemed to have worked.

Thanks for your advice.

Tobias


#P opt(z-matrix,tight) m062x/def2svp pop=(nbo6del) int=ultrafine

PBC2CO final material (xray)

0 1
P
C 1 R12
C 1 R13 2 A213
C 1 R14 2 A214 3 D3214
O 2 R25 1 A125 3 -D3125
B 2 R26 1 A126 3 D3126
C 3 R37 1 A137 2 -D2137
C 3 R38 1 A138 2 D2138
H 4 R49 1 A149 2 -D2149
H 4 R4_10 1 A14_10 2 D214_10
H 4 R4_11 1 A14_11 2 D214_11
N 6 R6_12 2 A26_12 1 D126_12
H 12 R12_13 6 A6_12_13 2 D26_12_13
H 12 R12_14 6 A6_12_14 2 -D26_12_14
H 7 R7_15 3 A37_15 1 -D137_15
H 8 R8_16 3 A38_16 1 -D138_16
H 8 R8_17 3 A38_17 1 D138_17
H 8 R8_18 3 A38_18 1 D138_18
Variables:
R12 = 1.89574722
R13 = 1.85190289
A213 = 89.36726703
R14 = 1.85950795
A214 = 98.55735519
D3214 = 103.26628333
R25 = 1.20550525
A125 = 124.56408577
D3125 = 160.73340099
R26 = 1.61904018
A126 = 107.99179994
D3126 = 16.17038466
R37 = 1.35601533
A137 = 116.85079807
D2137 = 15.15126100
R38 = 1.49842363
A138 = 118.09138994
D2138 = 168.95657239
R49 = 1.09875338
A149 = 112.37047812
D2149 = 58.04999054
R4_10 = 1.09973323
A14_10 = 106.15373752
D214_10 = 60.82322427
R4_11 = 1.09780279
A14_11 = 110.94354935
D214_11 = 178.44996515
R6_12 = 1.38671764
A26_12 = 119.81818843
D126_12 = 166.22788442
R12_13 = 1.01440265
A6_12_13 = 120.09046077
D26_12_13 = 1.89195724
R12_14 = 1.01144248
A6_12_14 = 125.13579593
D26_12_14 = 179.91460432
R7_15 = 1.09608369
A37_15 = 118.75251780
D137_15 = 174.14876695
R8_16 = 1.10219191
A38_16 = 110.42516239
D138_16 = 61.30402473
R8_17 = 1.10110751
A38_17 = 110.56101227
D138_17 = 56.48289816
R8_18 = 1.09868651
A38_18 = 111.53945990
D138_18 = 177.95216432

$NBO $END
$DEL delete 2 orbitals 16 38 $END
Tobias Kraemer
 
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Joined: Wed May 02, 2018 12:12 pm

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