No SCF convergence -> CC energies + mem for LRCC

Dear Mihály,
A couple issues with the MRCC standalone:
Is there a flag I can set or code that can be modified to make sure that MRCC does not proceed to the CC energy calculation if the SCF energy does not converge?

Also, sometimes for larger jobs I have allocated enough memory to satisfy goldstone/xmrcc, but when I get to the cc density module, I get an error that I have not allocated enough memory. The program does not tell me how much more memory I need. When computing gradients/frequencies/properties/etc., can MRCC provide an extra memory requirement assessment for the energy derivatives before the CC energy is computed?

Nate

Dear Nate,
1) Unfortunately there is no such flag. You are right, it is not convenient. We should fix it.
2) What do you mean by CC density module? That is, which executable is running then, mrcc or prog?

Mihály,
Sorry I didn't try very hard to find an example of this error before posting.

The error "Insufficient memory for gradient calculation" occurs in the prop binary.

xmrcc prints memory requirements for this job as Minimal=3116MB, Optimal=40743MB (!)
We are allocating 24GB of memory, CCSD and left-hand LR-CCSD energies converge normally. prop is running out of memory.

Thanks for the help!
Nate

Dear Nate,
Yes, xmrcc calculates the memory requirement for the mrcc executable, not for prop. We should also fix this.
You should allocate more memory. For an RHF (UHF) calculation you need roughly 8*6*n^3 (8*12*n^3) bytes, where n is the basis set size. Unfortunately it was designed for higher-order CC calculations, where this part of the calculation is not a bottleneck.

Dear Mihály,
Thank you! That is very helpful info. If you have time to let me know how to patch the code to run these extra checks, that would be appreciated.

Nate