QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: snowf on December 9, 2009, 08:28

Title: the meaning of li4h2
Post by: snowf on December 9, 2009, 08:28

hi,everyone.
when estimateing the Li-H bond length,they do this by relaxing a Li4h2 cluster in the manual.
is it a universal method?what is the meaning?
thanks.

Title: Re: the meaning of li4h2
Post by: Anders Blom on December 9, 2009, 09:40

Having a proper input geometry for the calculations is absolutely crucial in order to obtain quality results. There is however no universal method for that, but rather one has to combine common physical and chemical sense with various methods. In some cases something similar like the Li4H2 cluster approach will be useful, otherwise relaxing an equivalent bulk system (smaller or larger than the actual central region) works better.