Natural Orbitals and Targeted Non-Orthogonal Orbital Sets for Atomic Hyperfine Structure Multiconfiguration Calculations^†

Round 1

Reviewer 1 Report

Comments and Suggestions for Authors

This is an excellent paper dealing with the difficult task of calculating atomic hyperfine structure. The manuscript shows a better method of obtaining good results for hyperfine interactions that are generated primarily close to the nucleus.  This paper should be published virtually as is.  However, I had two points that the authors should think about:

1. In the third line of the Abstract, what exactly is meant by "break up"?  I didn't understand that.  Please clarify.

2. in the equation for Hij on line 108, the double vertical lines generally signify a reduced matrix element.  Is that what is being inferred here? If not perhaps single vertical lines would be better. 

Comments on the Quality of English Language

Fine.

Author Response

Thank you very much for taking the time to review this manuscript. The response could be seen as below

Comment 1
In the third line of the Abstract, what exactly is meant by "break up"?  I didn't understand that.  Please clarify

Response: Thanks for the suggestion, we have described it into "but also from different closed and spherically symmetric core subshells that break up due to electron correlation effects"

Comment 2

In the equation for Hij on line 108, the double vertical lines generally signify a reduced matrix element.  Is that what is being inferred here? If not perhaps single vertical lines would be better

Response: Yes, the double vertical lines mean reduced matrix element here.

 

Author Response File: Author Response.docx

Reviewer 2 Report

Comments and Suggestions for Authors

This work deals with the calculation of hyperfine structure constants using multiconfigurataion methods. The paper is sound and carefully written. It contains tables and results that could be very useful. In my opinion, this paper could be accepted in its present form.

Author Response

Thank you very much for your time involved in reviewing the manuscript and your very encouraging comments on the merits of ours work.

Reviewer 3 Report

Comments and Suggestions for Authors

This is a very good paper from a group that has already shown a lot of expertise in the field of atomic calculations for several applications.

The object of the reported research is well-identified, the different steps of the work are very well explained.

I recommend that the paper should be accepted in the present form.

Author Response

Thank you very much for your time involved in reviewing the manuscript and your very encouraging comments on the merits of ours work