Charlotte Fischer

The -fno-automatic flag was needed because early FORTRAN codes always saved values when a routine was exited whereas F90 does not. I suspect the need is reduced but I am...

The program could be modified to store the data in memory, if possible, and only read from disk when not enough memory is available.

@YenochQin Fortran supports both external and internal files. The simplest change would be for each process to copyi its external files to internal files so that during the scf iteration...

DId you remember to run rbiotransformation first? It produces the angular file.

Let me comment. If you want to compute the energies of 1s1 2s2 2p6 3s2 3p6 6p1 1s1 2s2 2p6 3s2 3p6 7p1 1s1 2s2 2p6 3s2 3p6 8p1 1s1...

I just noticed spmething strange -- I had 'name' in angular brackets and they did not display. I have editted the comment.

Maybe some advice on Lapack libraries. I have not followed this but it was something that changed in going to the 2018 version in that it was no longer included...

I may have been using version 6. I now have 7.5 . Charlotte -------------------------------%0D%0ACharlotte.F.Fischer%40Comcast.Net%0D%0A401 King Farm Blvd%2C %23402%0D%0ARockville%2C MD 20850%0D%0A%0D%0APhone%3A 301-963-4134 > On 09/22/2020 1:37 AM Jon Grumer wrote: >...

There are restrictions to the GRASP package that were extended a bit recently. But believe there are no CFP's or coefficients of fractional parentage for unfilled 5g, 5g- sub-shells so,...

Our GRASP code has never been properly parameterized. It has always been easier to "pick a number" than think in terms of a parameter that can easily be modified. The...