Search found 2 matches
- Wed Sep 26, 2012 5:31 pm
- Forum: VTSTTools
- Topic: ICHAIN=5 has two meanings in VTST-3.0
- Replies: 1
- Views: 6812
ICHAIN=5 has two meanings in VTST-3.0
Hello, Starting from the version 3.0 of the VTST package, the variable ICHAIN=5 activates the "Bond-Boost Method" (see the "chain.F" file). At the same time, one has to set "ICHAIN=5" in the INCAR file to perform a pDOS analysis using the Bader's volume. This cause the ...
- Thu May 24, 2007 2:50 am
- Forum: Bader
- Topic: bader charge calculation
- Replies: 2
- Views: 10770
Re: bader charge calculation
We wrote a paper about charging of small Au clusters when supported on a partially reduced surface (S. Chretien and H. Metiu J. Chem. Phys. 126, 104701 (2007). In contrast to the general belief, charging does not automatically take place when Au clusters are sitting on a vacancy site. Charge transfe...