Errors with jobs run on quaternary basis sets

Hey Team,

I am having this weird bug when running calculations with a quaternary basis set and resp_charges = true. The errors don’t reproduce for smaller basis sets.

I get this stacktrace of:-

Building new vdw surfaces
Requested angular momentum integrals not yet implemented

Q-Chem fatal error occurred in module 0, line 374:

L > 6 not available in PriH0G

Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54:

In ~ShlPairs: s2Ints != 0.

Please submit a crash report at Q-Chem Crash Reporter

The input file I am including here is for a simple water molecule but it persists in larger molecules as well.

0 1
O -0.8059500000 2.2295200000 -0.0191400000
H 0.1833800000 2.2017600000 0.0135100000
H -1.0953100000 1.6160200000 0.7023100000

job_type = sp
basis = def2-qzvpd
max_scf_cycles = 100
gen_scfman = true
xc_grid = 3
thresh = 14
s2thresh = 16
scf_algorithm = diis
resp_charges = true
symmetry = false
sym_ignore = true
method = wb97mv
solvent_method = smd
ideriv = 1

solvent water

Usually that message (“Requested angular momentum integrals not yet implemented”) means exactly what it says: some feature that you requested is not available for the high angular momentum that’s in your basis set. That said, this job runs to completion for me, using Q-Chem 6.1.

Thanks @jherbert . The job runs for me as well in 6.1. It also runs in 5.4 for me, which is… interesting.

There is some new support for higher angular momentum in recent versions of Q-Chem.