Endel-Päevik: Difference between revisions

From Intelligent Materials and Systems Lab

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_21.11.2007_


Vishnyakovi artikli http://dx.doi.org/10.1021/jp004082p laengud on jamad: SO3 rühma kogulaeng on liiga väike ja ei lähe kvantkeemiaga kokku.
Teha: asendada laengud Goddardi omadega artiklist http://dx.doi.org/10.1021/jp036842c
Teised viited:
http://dx.doi.org/10.1002/jcc.1033
Urata: http://dx.doi.org/10.1021/jp046434o
file "tarmo_results.pdf"
_21.11.2007_
Kirjutasin Goddardi laengud DEFS-failidesse Gaussian/nafion/Li-Goddardi-laengutega/l1/DEFS
ja
Gaussian/nafion/Li-Goddardi-laengutega/l4/DEFS
Plaanis: kontrollida üle VDW-faili aatomite tähistused

Latest revision as of 11:27, 22 November 2007