UT theoretical chemistry code forum

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 ...

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...