Quote:Brose Dec 1st 12:55 amYour structure looks very wrong for something realistic. Fix this and your problem will ikely go away. The nitrogens have 2 bonds, the carbons are somewhat carbene like. I think you need to addmore hydrogens to properly saturate the structures, if that is the intent.
Thank you for your suggestion regarding addition of more hydrogen.
So, my final script became like:
title 'r_Hb_e'
start dimer
geometry units angstrom
C 2.965 23.359 58.764
C 1.892 22.522 58.067
O 2.178 21.539 57.399
C 3.074 22.934 60.212
C 4.384 23.352 60.901
N 4.641 24.608 61.248
C 5.423 22.607 61.249
C 5.863 24.629 61.854
N 6.338 23.431 61.871
H 3.814 23.193 58.326
H 6.286 25.383 62.197
H 5.515 21.694 61.097
H 4.129 25.286 61.117
H 2.989 21.969 60.262
H 2.328 23.310 60.705
N 2.739 24.753 58.631
H 2.603 25.170 59.371
O 2.533 26.305 61.093
C 2.375 27.069 62.059
N 0.276 24.751 62.891
C 0.008 26.050 62.356
C -0.203 26.009 60.830
O -0.082 24.982 60.186
C 1.059 27.102 62.775
O 3.249 27.900 62.464
H 1.049 24.613 63.117
H -0.829 26.341 62.751
H 0.671 27.982 62.652
H 1.229 26.997 63.724
end
basis "ao basis"
* library 6-31G
bq* library * 6-31G
end
dft
odft
mult 4
xc pbe0
direct
iterations 1000
end
bsse
mon first 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
mon second 18 19 20 21 22 23 24 25 26 27 28 29 mult 4
end
task dft energy
But this code is giving a different error:
NWChem DFT Module
-----------------
'r_Hb_e'
bas_tag_lib: tag does not refer to an atom 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
41:41:bas_tag_lib: tag does not refer to an atom:: -1
(rank:41 hostname:login1.cmmacs.ernet.in pid:63259):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 41:: Illegal seek
What is bas_tag_lib problem according to the error report ?
Definitely the first time I'm having this particular issue.
Please help with my code.
thank you.
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