Mohammad Mansour

When I used rcsfgenerate package for virtual excitation with many symmetries it gives more CSF than separating the same configuration with multiple symmetries, for example code: rcsfgenerate

I had a solution of Dirac equation equation for each orbital ( P(r) and Q(r) ) and want to plug the solution into GRASP, I found that a paramter called...

During running the rbiotransform package for the initial files (out-c2-9.c , out-c2-9.cm , out-c2-9.w) and the final files ( out-c3-9.c , out-c3-9.cm , out-c3-9.w) it gave incomplete output as in...

convergence issue

14

I want to determine the wavefunctions and energy levels of Argon configurations 1s1 2s2 2p6 3s2 3p6 6p1 1s1 2s2 2p6 3s2 3p6 7p1 1s1 2s2 2p6 3s2 3p6 8p1...

rcsfgenerate silently omitting configurations for j >= 7/2 subshells

5

I was trying to build a jj coupling programe with the same output like GRASP rcsfgenerate90. For subshells with j >= 7/2 the seniority number was added and rcsfgenerate90 output...

N-electron wavefunction quality

1

Is there is a way to check the quality of N-electron orbitals? How I know that I do not need more orbitals to be included in calculations?

single configuration approximation

2

Some papers the uses GRASP might use the single configuration approximation for the wave-function. What does it mean?