Errors with jobs run on quaternary basis sets

Questions
#1

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.

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

$rem
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
$end

$smx
solvent water
$end

#2

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.

#3

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

#4

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