Why the following code is raising an error ?
title 'bond_energy'
start dimer
geometry units angstrom
N 5.286 28.124 48.085
bqH 5.966 28.410 48.528
O 7.110 29.056 50.252
C 7.758 28.682 51.230
end
basis "ao basis"
* library 6-311+g*
bqN library N 6-311+g*
bqH library H 6-311+g*
bqO library O 6-311+g*
bqC library C 6-311+g*
end
dft
odft
xc m06-2x
direct
grid fine
mult 2
iterations 10000
end
bsse
mon first 1 2
mult 2
mon second 3 4
end
task dft energy
The Error I'm getting:
*********************************
* INPUT ERROR *
* please define bq+element name *
* in the geometry section *
* e.g. bqSi *
*********************************
-----------------------------------------------------------------------
bq DFT atom with no atom type 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
42: task dft energy
How am I supposed to calculate BSSE energy in presence of DUMMY ATOM ??
A lot of answers are given, but none yet solve my issue with the DIRECTIVE.. !!
|