From chemistry-request@server.ccl.net Wed Apr 24 05:41:57 2002 Received: from mserv.itpa.lt ([193.219.53.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3O9ftA21766 for ; Wed, 24 Apr 2002 05:41:56 -0400 Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.11.6/8.11.0) with ESMTP id g3O9fkw20087 for ; Wed, 24 Apr 2002 11:41:50 +0200 (EET) (envelope-from tamulis@itpa.lt) Date: Wed, 24 Apr 2002 11:41:46 +0200 (EET) From: Arvydas Tamulis To: Subject: Atomic charges and potentials in ABINIT v3.3.2 (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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 ******************************************************************* 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: TAMULIS@ITPA.lt; 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 ******************************************************************* Date: Thu, 21 Mar 2002 09:21:45 +0100 From: Xavier Gonze To: abinit@pcpm.ucl.ac.be 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 ..... ***************