| Révision | 730ab10d08e8e09f4048b05eadcc2c7f353fbd04 (tree) |
|---|---|
| l'heure | 2014-01-05 19:03:07 |
| Auteur | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
BSSE is decided to not be implemented. See src/base/atoms/ghost/README.txt #32750
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1614 1136aad2-a195-0410-b898-f5ea1d11b9d8
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| 1 | +//************************************************************************// | |
| 2 | +// Copyright (C) 2011-2013 Mikiya Fujii // | |
| 3 | +// // | |
| 4 | +// This file is part of MolDS. // | |
| 5 | +// // | |
| 6 | +// MolDS is free software: you can redistribute it and/or modify // | |
| 7 | +// it under the terms of the GNU General Public License as published by // | |
| 8 | +// the Free Software Foundation, either version 3 of the License, or // | |
| 9 | +// (at your option) any later version. // | |
| 10 | +// // | |
| 11 | +// MolDS is distributed in the hope that it will be useful, // | |
| 12 | +// but WITHOUT ANY WARRANTY; without even the implied warranty of // | |
| 13 | +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // | |
| 14 | +// GNU General Public License for more details. // | |
| 15 | +// // | |
| 16 | +// You should have received a copy of the GNU General Public License // | |
| 17 | +// along with MolDS. If not, see <http://www.gnu.org/licenses/>. // | |
| 18 | +//************************************************************************// | |
| 19 | + | |
| 20 | +The files in this directory were prepared for ghost atoms used in basis | |
| 21 | +set super position error (BSSE). They can be specified in input files as: | |
| 22 | + | |
| 23 | + <GHOST> | |
| 24 | + To set geometry of ghost atoms which provide only basis funcions, | |
| 25 | + write ghost-directive. The grammar to write the ghost-directive is | |
| 26 | + same with the grammar of the geometry-directive. The each ghost at- | |
| 27 | + om has 0-mass, 0-core-charge, 0-electrons, 0-vdW-coefficient, and | |
| 28 | + 0-pairwise-parameters in PDDG. | |
| 29 | + | |
| 30 | + E.g. | |
| 31 | + GHOST | |
| 32 | + O -0.3810 1.1411 5.0000 | |
| 33 | + H -0.2681 -0.5205 5.9016 | |
| 34 | + H -0.3681 -0.4725 5.8016 | |
| 35 | + GHOST_END | |
| 36 | + | |
| 37 | +HOWEVER, treatment of ghost atoms with semiempirical methods has not been | |
| 38 | +unfortunately established yet. In paticular, treatment of the core integ- | |
| 39 | +rals, U_{\mu\mu}, U_{\mu\nu}, and beta_{ij}, has not been established yet. | |
| 40 | +As far as M. F. knows, threre are a trial for the BSSE with CNDO/INDO: | |
| 41 | +"Ghost orbitals in semiempirical methods. Estimation of basis set superp- | |
| 42 | +osition error", J$(Q)i(Bzef Lipi$(Q*Q(Bski, Henryk Chojnacki, Int. J. of Quan. Chem., | |
| 43 | +Vol. 19, 891(1981). M.F. could not find any paper for the BSSE with MNDOs. | |
| 44 | +Therefore, M. F. decided that these ghost atoms were not used anywhere a- | |
| 45 | +lthough these files for the ghost atoms are included in the source tree. | |
| 46 | + |
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src/base/atoms/ghost/README.txt