The CASINO forum

This implementation takes a cuboid whose corners are A and B, and whose edges are along x,y,z axes, and divides it into bins (number of bins in each direction is specified by "Grid size"). So A and B define the region you are working in. Later it goes as in Mike's post, it counts how many ...

Ok, current beta works fine.

v2.13.361

When doing calculations with pseudopotentials on all atoms I get the following error: ERROR : READ_PPOTS Pseudopotential file c found, but there are all-electron nuclei in the system. Set HAVE_AE and ALLOW_AE_PPOTS both to T in the input file if you want to mix all-electron and pseudopotential nucle...

Ok, thank you, that's good news.

BTW for HF energy I get E= -190.33364 with a diffuse D function and E= -190.29420 without it - so there is a difference of about 0.01 Hartree - so you suspect that the difference will disappear in DMC?

What does the "spin-orbit pseudopotential" exactly mean? Should I use both Dirac-Fock and spin-orbit potential to include the spin-orbit effect? If yes, how can I use both in Gaussian?

Ok, I attach the picture of the molecule. Here i post Gaussian input and output and the fchk file made from checkpoint file that I take the geometry from. I also note that the problem arises with total spin 1/2, for spin 3/2 which should be the ground state it converges (the idea is to compare the e...

I have problems with convergence of DFT and HF for my molecule (triangle of 33 C atoms with 15 H on edges) using the aug-cc-pVDZ-CDF basis from CASINO website. After some discussions on the QMC conference I suspect that the problem lies in the diffuse D function. Everything works when I simply remov...

Ok, I attach the graphs. but it looks like a perfectly ordinary population catastrophe to me (ordinary catastrophes! you don't hear that very often.. Why it didn't throw a standard "population explosion" error, as it usually does, (I am just curious - did something else happen because of p...

Ok, here is the input. Btw I tried to attach it to the post, but the forum does not like the extensions.