Subject: Atomic charges and potentials in ABINIT v3.3.2 (fwd)

From: Arvydas Tamulis <[email-masked]>
Date: Wed, 24 Apr 2002 11:41:46 +0200 (EET)

Dear Colleagues,

We are starting calculations using program ABINIT version 3.3.2

Do it is possible to calculate atomic charges in different excited states
using DFT-TD of ABINIT version 3.3.2 ?
As you know that in Gaussian 98 DFT-TD atomic charges in excited states are
calculating using one-particle electron densities and atomic charges in the
ground state are calculating using HF electron density. Therefore it is
difficult to compare these two in principle different values obtained by
G98. How are calculating atomic charges in excited and ground states
using ABINIT version 3.3.2 ?

I have two questions concerning DFT potentials in this ABINIT version
3.3.2 program:
1) Do ABINIT using GGA's functionals possess some density inhomogeneity as
it is in the case of PerdewWang91 ?
I am asking because we are interesting in charge transfer calculations in
excited non-symmetrical large supermolecules.
2) Do it is possible to use well known potentials B3LYP, B3PW91 in ABINIT
version 3.3.2 ?

Thanking your in advance.
With best regards, Arvydas Tamulis
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                  Arvydas Tamulis

Doctor of Natural Sciences, senior research fellow

Institute of Theoretical Physics and Astronomy, Vilnius University,
Theoretical Molecular Electronics Research Group,
A. Gostauto 12, Vilnius 2600, Lithuania
e-mail: [email-masked]; WEBsite: http://www.itpa.lt/~tamulis/
fax: +(370-2)-225361  or  +(370-2)-224694
Phone: +(370-2)-620861
Home address: Didlaukio 27-40, Vilnius 2057, Lithuania
Mobile phone: +370-9919397
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Date: Thu, 21 Mar 2002 09:21:45 +0100
From: Xavier Gonze <[email-masked]>
To: [email-masked]
Subject: (ABINIT) v3.3.2

Dear ABINITioners,

ABINIT version 3.3.2 is available ...
You will find it on the Web site, as usual.

The complete sources and tests are available, as well as the sequential
and MPI-parallel executable versions for
Compaq/DEC_EV56_Linux, Compaq/DEC_EV67_OSF, IBM 44P ,
CRAY T3E, and the sequential
version on PCLinux with the PGI compiler.

The list of modifications of v3.3.2 is written below,
and can be found also in the file ~ABINIT/changes.3.3.x .
In particular, with contrast to v3.3.1, ABINITv3.3.2 works .....

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