- I want to switch off the RI acceleration since there is no corresponding JK sets for the element. I tried to disable it by “set DF_SCF_GUESS false” as the manual suggests, but the calculation still comes out with an error message:
“Unable to find a basis set for atom 1 for key JKFIT”
For another attempt, I tried to assign some additional variables, by:
set SCF_TYPE PK
set guess core
set DF_SCF_GUESS False
it does run without the JK-basis-set error message. But the calculation is much slower than I expect. I calculate a four-atom system (La2N2 under Cs symmetry) with x2c Hamiltonian and cc-pvdz basis sets and the PW91 functional for a single point energy. I provide 60 cores with 250Gb memory, but the calculation hasn’t been finished within 90min.
Is that normal? How to properly switch off the RI?
- For another question about the orbital rotation, I found a discussion posted about 5 years ago:
About ROHF orbital rotation
I wonder is there any more convenient way to rotate orbitals now (preferably like molpro)? And does it work for uks calculations?
- Is there any way to fine-control the printed MO? I only need orbitals around HOMO and LUMO to be printed, instead of all orbitals.
Many thanks in advance.