Dear Developers,
I hope you are doing well. Thank you very very much for developing and extending such a very interesting and powerful code with so valuable abilities. If possible and you kindly let me, I am going to ask some questions. These questions correspond to different topics in Psi4 and to avoid presenting many posts, I gather all these questions here in one post:
1- Recently, my PSi4 code was damaged and I did install its latest version through “conda-forge”. Whenever I run any calculation, at the top of output file the below notations are shown:
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {} zzzzzzz
Does this notation indicate I have properly installed the latest version of PSi4 (version 1.9.1)? Can I be ensure about this matter? Please also let me state that my PSi4 works well in parallel mode through “psi4 input.dat -n 8” where 8 is the number of actual (physical) CPU I have on my core-i9 CPU including 8 cores any of which consists of 2 threats (8*2=16).
2- Mostly, I use PSi4 for SAPT and CBS extrapolations calculations. Whenever I ran any SAPT calculation, the content of “Psi4_Scratch” folder is automatically cleaned (emptied) once the calculation is over. But, in the case of any CBS calculation such cleaning is not automatically happen and I have to empty content of Scratch folder manually. Is such behavior normal or there is some problem? Please let me state that I have included the below lines in the “bashrc” file:
export PATH=/home/saeed/miniconda3/bin:$PATH
export PSI_SCRATCH=/home/saeed/Scratch_PSI4
3- You know much better than me that CBS extrapolation calculations need two input variables namely “scf_alpha” and “corl_alpha”. For instance, employing “aug–cc-pV[TQ]Z” it has been demonstrated that “scf_alpha=5.79” and “corl_alpha=3.05” lead to best fit. You know that Orca code automatically prints out these values at the end of a given extrapolation calculation. Am I allowed to employ these values for a quite same extrapolation in PSi4? If no, please let me know where I can find these two variables in a straightforward and tabulated manner.
4- I remember that in the older versions of PSI4, the DFT-SAP calculation was accompanied with a notification presented by PSi4 to inform user that DFT-SAPT is in beta version and user should be care of results! Has this problem been resolved in version 1.9.1? Indeed, is the SAPT-DFT result completely reasonable and reliable in version 1.9.1?
In advance, too many thanks for your kind attention and valuable time and energy you spend to guide me with highly professional and valuable comments. Please, also, forgive me for bothering you with various questions in one post.
I would be highly grateful if I can have your reply as soon as possible.
Sincerely yours,
Saeed