TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: martijn on May 24, 2021, 12:53:07 PM

Hi,
I'm doing GW/BSE with Turbomole 7.5 on some rather large structures. The G0W0 (rigw) calculations on these structures prove perfectly feasible, even if slow, but the corresponding BetheSalpeter calculations appear to be impossible because they require more than 400 GB of memory even with a smallish basisset. Are there (algorithmic) options for reducing the memory cost of BetheSalpeter calculations other than (further) reducing the basisset size?
Thanks,
Martijn

Hi Martijn,
unfortunately not within Turbomole 7.5, but we have renewed the algorithm for the next version of Turbomole to use less RAM on demand. It will still need the same amount of disk space unfortunately even then, which means that for larger BSE calculations fast SSDs will be very helpful.
All the best,
Christof