undocumented: DFT virtual spectrum vspec


Click here for full thread
Forum Regular
6:08:22 AM PDT - Sun, Oct 25th 2015
Hi, Yes. The vspec feature for scalar calculations can be used. I'll document it.

For an open shell calculation:

vspec alpha nocc nvir beta nocc nvir

For a restricted calculation:

vspec nocc nvir

Let me know if there are any issues.

Best,
-Niri

niri.govind@pnnl.gov