Hi.
I am a beginner in nwchem.
I was trying to calculate interaction between two monomers using open-shell DFT. The input script i was using:
title 'dft-energy'
start dimer
geometry units angstrom
symmetry c1
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
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
charge 0
basis "ao basis"
* library 6-31G
bq* library * 6-31G
end
dft
odft
xc pbe0
direct
iterations 700
end
bsse
mon first 1 2 3 4 5 6 7 8 9 10 11 12
mon second 13 14 15 16 17 18 19 20 21 22 23 24
end
task dft energy
Now the default the multiplicity assigned here is 1. So, I am getting this error:
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G 5 9 3s2p
O 6-31G 5 9 3s2p
N 6-31G 5 9 3s2p
H 6-31G 2 2 2s
Caching 1-el integrals
number of electrons : 67
multiplicity : 1
------------------------------------------------------------------------
no. of electrons and multiplicity not compatible 67
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
49: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
I am really getting nowhere to perform this calculation with it.
Do I have to define multiplicity for each monomer, as the no. of electrons are different ?
Is it possible that nwchem automatically assign multiplicity ?
Please help.
Thank you.
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