Charlotte Fischer

Wave functions such as c_1 | 1s(2) 1S > + c_2 |1s 2s 1S> have energy expressions with off-diagonal I(a,b) integrals for which the stationary solution for 1s has an...

Gfortran -- compiler optimization

3

In all our examples we use the compiler option -O2. A few simple tests have shown that the option -O3 is significantly better in some cases. I have not tested...

Benchmark calculations and rwfnestimate

1

I have been running Benchmark cases that test the capability and limitations of our code -- examples are ground states of He, Li, and Be as well as Be 2s2p...

Lagrange multipliers for closed shells

2

My recollection is that some time in the past, the GRASP code was such that peel orbitals for closed subshells resulted in Lagrange multipliers between subshells of the same symmetry...

Parity issue in GRASP

1

The parity issue that was first observed by Kai and traced to the SETCSLL.f90 routine in LIB9290 is present also in other locations of GRASP2018. It was found to be...