[Wien] x lstart -sigma: key Print/No doesn't work

Dear all, I am understanding something wrong with making a difference plot of electron density. Manual says that some orbitals can be chosen using key P or N (print or no) in case.inst, than program lstart copies it to case.inst_sigma, and makes the file case.sigma that later will be

Re: [Wien] x lstart -sigma: key Print/No doesn't work

You have 2 options to generate case.sigma: a) x lstart -sigma In this case, the default cast.inst file will be taken (assuming it has a structure of ([noble gas],valence electrons)) and all N will be exchanged to P. So all states beyond the closed shell of the previous noble gas are

Re: [Wien] x lstart -sigma: key Print/No doesn't work

eva Sent: Wednesday, May 6, 2020 4:08 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] x lstart -sigma: key Print/No doesn't work Dear all, I am understanding something wrong with making a difference plot of electron density. Manual says that some orbitals can be chosen usi