Something is happening during the CCHBAR portion of a geometry optimization. How do I fix this?
LIBDPD: Out-of-core algorithm not yet coded for psrq sort.
Error in: buf4_sort
Thanks for any help.
It seems you need to provide more memory in your input as PSI4 can’t do an incore ‘psrq’ sorting due to lack of enough memory and goes for an out-of-core algorithm which hasn’t been implemented yet and hence the error.