I have encountered an error for both the aug-ANO-pVDZ and saug-ANO-pVDZ basis sets (as custom basis set in the $basis input section, taken from basissetexchange.org) in Q-Chem. This is probably caused by the diffuse functions in the basis set and/or the large number of primitives (corresponding ANO-pVDZ basis set works fine), but so far I have not been able to solve this issue. I played around with the BASIS_LIN_DEP_THRESH keyword up to 10⁻² without any effect. I also tried different versions of Q-chem 5.4.2 and 6.1.0, for both, the same error occurs for the same systems. Setting purecart = 2 does not change anything as well. I put the xyz coords of a small random system that did not work at the end. While the random system is a NCI complex, the same error also occured in solely planar aromatic systems (Q-CHEM OUTPUT cutout).
Is there a way to fix this?
Any help is greatly appreciated!
$basis
Too long to put here, aug-ANO-pVDZ basis for elements: H,B,C,N,O,F,P (taken from basissetexchange.org)
$end
Q-CHEM OUTPUT:
Nuclear Repulsion Energy = 3097.49471181 hartrees
There are 108 alpha and 108 beta electrons
Requested basis set is non-standard
There are 405 shells and 927 basis functions
Total QAlloc Memory Limit 196000 MB
Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB
Q-Chem fatal error occurred in module /tmp1/QC542_TRUNK/forms2/s2calc.F, line 702:
MaxKIJ too small in S2calc
Segmentation fault
Error: in the serial run
Small random system:
14
B -1.03927480644227 -0.96858445333904 -0.13519337137261
O -1.15657661443435 -1.80222652041784 0.86540129446149
H -1.11467418161827 -1.41610885383906 1.78768032636276
F -1.07392019710804 -1.37116970992706 -1.39367163700384
F -0.88042347774331 0.34907932090205 0.02327049501407
P 1.09648952021091 -2.53260910691365 3.51391113732089
C -0.50086625171782 -1.82693825675219 4.20341137174704
H 0.48863424890111 -3.19287828425948 2.45261042702994
H 1.06118164852458 -3.66250360423255 4.33024616272481
N -0.96049752285540 -0.76284336473263 3.31872937027412
H -0.30701247845795 -1.48178441211282 5.23051967056548
H -1.27164552094371 -2.60056958733006 4.24055238961041
H -0.26963162700966 -0.02053788646720 3.26155507003361
H -1.83054273930619 -0.35996528057847 3.65083729323361
Thanks for the fast reply! Setting THRESH=16 and S2THRESH=16 unfortunately did not help.
Here an input file:
$rem
thresh 16
s2thresh 16
scf_max_cycles 250
threads 28
jobtype sp
method hf
basis gen
scf_convergence 8
mem_static 2000
mem_total 378000
sym_ignore true
symmetry false
unrestricted false
purecart 1
$end
$molecule
0 1
C -0.72539714931273 -1.22235936535533 -0.00160629123825
C 0.68218230596840 -1.21561758685967 0.00125266763739
C 1.39180225471575 0.00000319672029 -0.00160623517060
C -1.42336345077517 -0.00000318631104 0.00125416492419
C -0.72540269507309 1.22235616392379 -0.00160593617751
C 0.68217679127744 1.21562076211314 0.00125281432486
C 0.68132188714349 3.65528892318717 0.00007043915475
C -0.70438558373705 3.63730467643232 0.00025304439816
C -1.44294154235630 2.46510986142603 -0.00001111980099
N -2.83302681666957 -0.00000638618285 0.00046026340786
C -3.53578834820928 1.22052902722220 0.00007017246126
C -2.82737613726455 2.41157968457274 0.00025298376112
C -1.44293033883160 -2.46511632484671 -0.00001137947869
C -2.82736518157433 -2.41159243924042 0.00025271279512
C -3.53578279507839 -1.22054500207933 0.00006998005729
C -4.93544182226883 -1.19247047120331 -0.00019727148104
C -5.62428555862089 -0.00001272988057 -0.00030826430043
C -4.93544724646331 1.19244814402915 -0.00019705703855
C 1.40547208196158 4.85339052809574 -0.00019630888978
C -0.70436905830144 -3.63730778588895 0.00025233718009
C 0.68133850293737 -3.65528575686178 0.00006978127367
N 1.38697286256897 -2.43640308949788 0.00045945363971
C 2.79538239552010 -2.43472864832797 0.00006952982003
C 3.47268516522073 -1.22570195310593 0.00025199434545
C 2.82681454836240 0.00000647129028 -0.00001188184002
C 3.47267958616070 1.22571782384750 0.00025214661061
C 2.79537133071738 2.43474144957219 0.00006996299769
C 3.47087259230094 3.66093430054373 -0.00019659785725
C 2.78258985897672 4.85370034094700 -0.00030717497303
N 1.38696178932062 2.43640947412490 0.00045983536677
C 1.40549414488966 -4.85338406155028 -0.00019732304543
C 2.78261192614487 -4.85368760373684 -0.00030821278559
C 3.47088923259040 -3.66091843819712 -0.00019732340072
H -1.21142008294950 4.58975097130229 0.00058571590843
H -3.39870520018010 3.32689965092521 0.00058546270401
H -3.39869008569859 -3.32691500775329 0.00058504679211
H -5.44791337323190 -2.14106471573808 -0.00035315763051
H -6.70524501998422 -0.00001519261148 -0.00052728403793
H -5.44792310897092 2.14104006203659 -0.00035280816512
H 0.84017312321061 5.77148114704424 -0.00035169429515
H -1.21139925816919 -4.58975636868198 0.00058471043494
H 4.55104118007630 -1.26286025732812 0.00058427849957
H 4.55103542996727 1.26288102901063 0.00058444440462
H 4.54861548285142 3.63046225605303 -0.00035212058375
H 3.32310385596976 5.78982015206995 -0.00052569394138
H 0.84019937982566 -5.77147726548437 -0.00035296610764
H 3.32313015901156 -5.78980496777382 -0.00052698707972
H 4.54863198603082 -3.63044149199298 -0.00035285358055
$end
The error message is a bit cryptic, but I think you may be running up against a hard-coded limit on the number of Gaussian primitives. Please contact Q-Chem support to see if there is a workaround.