AIM-Bader for water molecule
Posted: Mon Jun 17, 2013 11:38 pm
Dear Users and Developers,
I attempt to perform a Bader analysis of charge redistribution in the water molecule. The analysis for H-atoms yields:
:RHOTOT 2 1.34681917904081
If I correctly interpret the result, it suggests that hydrogen gained an additional charge of 0.35e instead of loosing its charge partly to oxygen. For the O-atom the program was unable to identify the Bader surface at all producing the following result
:RHOTOT 1 9.99774609343500
This is indeed the total electron charge in the molecule. I enclose the input files below for the reference.
I wonder if anybody succeeded in calculation of Bader charges using AIM/ABINIT for water?
Thank you in advance
Oleg
aim.files
=======
aim.in
H2Oo_DS1_TIM1_DEN
aim
01-H.8.fc
08-O.8.fc
========
aim.in
======
atom 1
irho 1
ivol 1
crit 3
surf 1
gpsurf 1
inpt 50
ntheta 50
nphi 50
atrad 0.3
radstp 0.003
ratmin 0.3
maxatd 8.0
maxcpd 5.0
lgrad2 1.0d-4
lstep2 1.0d-4
I attempt to perform a Bader analysis of charge redistribution in the water molecule. The analysis for H-atoms yields:
:RHOTOT 2 1.34681917904081
If I correctly interpret the result, it suggests that hydrogen gained an additional charge of 0.35e instead of loosing its charge partly to oxygen. For the O-atom the program was unable to identify the Bader surface at all producing the following result
:RHOTOT 1 9.99774609343500
This is indeed the total electron charge in the molecule. I enclose the input files below for the reference.
I wonder if anybody succeeded in calculation of Bader charges using AIM/ABINIT for water?
Thank you in advance
Oleg
aim.files
=======
aim.in
H2Oo_DS1_TIM1_DEN
aim
01-H.8.fc
08-O.8.fc
========
aim.in
======
atom 1
irho 1
ivol 1
crit 3
surf 1
gpsurf 1
inpt 50
ntheta 50
nphi 50
atrad 0.3
radstp 0.003
ratmin 0.3
maxatd 8.0
maxcpd 5.0
lgrad2 1.0d-4
lstep2 1.0d-4