[Wien] Good RK Max

during optimization i am getting following error. can you tell me what is the good rkmax for PdH. ERROR status in PdH_vol___-3.00 > stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error

Re: [Wien] SO in 3d and 4f elements

On Tue, Mar 13, 2018 at 07:19:36AM +0100, Xavier Rocquefelte wrote: > Dear Pablo > > It really depends on the property you are considering: > > 1. In terms of chemical bond, the effect of SO on 3d and 4f elements > will be negligeable. In terms of chemical bond electrostatic interactions are

Re: [Wien] SO in 3d and 4f elements

Dear Pablo It really depends on the property you are considering: 1. In terms of chemical bond, the effect of SO on 3d and 4f elements will be negligeable. 2. In terms of spectroscopy it can be significant if you have access to d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar