NMR calculation crashes with finer basis set

Hello,

I am trying to run an NMR calculation (job type is ISSC) for a molecule using the cc-PV5Z basis set and B3LYP exchange. The complete input file is:

$molecule
0 1
Ca
Ca  1 3.408
Ca  1 3.397  2  60.008
P   3 2.946  1  54.819  2 294.1
O   4 1.498  3 138.358  1 217.5
O   4 1.637  3  50.386  1 305.8
O   4 1.637  3  50.165  1 129.5
O   4 1.637  3 104.129  1  37.8
P   3 2.946  1  54.819  2  65.9
O   9 1.498  3 138.358  1 142.5
O   9 1.637  3  50.386  1  54.2
O   9 1.637  3  50.165  1 230.5
O   9 1.637  3 104.129  1 322.2
$end

$rem
   JOBTYPE          ISSC
   EXCHANGE         B3LYP
   BASIS            cc-PV5Z
   MEM_STATIC       1000
$end

However, my job always crashes with the following error:

Q-Chem fatal error occurred in module 0, line  349:

 No paths available in SetAllIntsDrivers!


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

 In ~ShlPairs:  s2Ints != 0.

I am running it on 36 cores and 36 threads, all on the same node (in case that makes a difference for the error). Could someone please tell me what this error pertains to and how to get around it? The same calculation with a 6-311G(dip) basis sets runs successfully.

Thanks,
Shivang

The error message is a bit cryptic but I think this is Q-Chem complaining about not having the right integrals implemented, presumably due to the high angular momentum functions in cc-pV5Z (up to H functions for this molecule). I am able to run the same job cc-pVQZ. Here’s a simplified input that will exhibit the crash for 5Z, or not crash for QZ:

$molecule
0 1
O
O 1 1.5
$end

$rem
JOBTYPE ISSC
method hf
BASIS cc-PVQZ
MEM_STATIC 100
mem_total 1000
print_general_basis true
$end

Thanks for that explanation. That helps! Even I was able to run it with QZ and was not sure whether the error for 5Z could be solved by adding some other parameters. I’ll stick to QZ then.