nclosed while using ecp and interfacing with sharc

qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library

GNU General Public License v3.0

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nclosed while using ecp and interfacing with sharc #222

Closed BidhanChandra closed 3 years ago

BidhanChandra commented 3 years ago

1) My system contains two Br atoms. So I want to use lanl2dz ecp for them and cc-pvdz for C, N, O, H. System in total has 160 electrons. If I consider 8e. Then for 8o, what should be nclosed?

160 - 8 =152 so 152/2 = 76 ?? or smaller than that because ecp has been used for Br atoms.

2) I want to interface Bagel with sharc for non-adiabatic dynamics. SHARC is asking for $BAGEL path which will contain bin and lib folder. What should I give?

shiozaki commented 3 years ago

ECP in the open-source version is experimental (not optimized) and also does not support nuclear gradients. For Br, I suggest using cc-pvdz basis set. The commercial software that is being developed by QSimulate does support efficient ECP and its nuclear gradients, but currently not publicly available.

Re: SHARC options, please contact the developer of SHARC. I will close this issue.