LIBDPD: Out-of-core

1

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.

2

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.