孙玉明 Ymsun在
星期五6:17:43 Cest 2016

Dear ADF,
In the example Freq_NH3, there two types of Hessian matrix in TAPE21, Hessian_CART and Hessian_complete, then which one should be used to obtain normal modes and frequencies by diagonalization? There is also a sub-section Force constants, what's difference between Hessian Matrix and Force constants? Is there any detailed instruction for frequency analysis in ADF?

Another question is that when frequencies are calculated in Mobile Block Hessian (MBH) model, no Hessian matrix in TAPE21 and force constants are zeros. Although there are two references in ADFguide, but how does ADF obtain normal modes, the force constants between two blocks?


Yuming Sun
Yantai University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <//>