Hello Q-Chem Community,
I am having trouble with my single point calculations. The output file has an error that states “Q-Chem fatal error occurred in module include/RefCount.h, line 48:
RefCount::Constructor called with null pointer argument” and I can’t seem to find any information on this error. I am running this with Q-Chem 5.4.1. Below is my input file.
Input:
$rem
BASIS mixed
JOBTYPE sp
EXCHANGE PBE0
DC_DFT true
UNRESTRICTED false
SCF_ALGORITHM DIIS
MAX_SCF_CYCLES 30
SCF_CONVERGENCE 6
THRESH 9
NBO false
SCF_FINAL_PRINT 1
KS_GAP_PRINT TRUE
MAKE_CUBE_FILES TRUE
PLOT_SPIN_DENSITY TRUE
$end
$plots
spin density
100 5.0 45.0
25 0.0 10.0
25 0.0 10.0
1 1 0 0
321
0
$end
$molecule
0 1
O 6.15143 4.90261 6.87032
H 6.34544 5.31012 6.00273
H 6.77732 5.23393 7.47271
O 9.36968 6.21636 2.49922
H 9.07455 5.47021 1.94463
H 8.85571 6.1596 3.2885
O 9.24433 3.79286 5.78723
H 9.0874 3.19214 5.02101
H 8.66969 4.51976 5.57816
O 6.13862 7.85055 5.35314
H 6.98023 8.38223 5.49737
H 6.50041 6.9296 5.09489
O 5.66908 4.60855 2.94119
H 6.29057 5.10353 3.57444
H 5.39423 3.75882 3.35622
Gh 6.99947 5.83809 4.65705
S 26.99947 5.83809 4.65705
$end
$basis
O 1
aug-cc-pVTZ
H 2
aug-cc-pVTZ
H 3
aug-cc-pVTZ
O 4
aug-cc-pVTZ
H 5
aug-cc-pVTZ
H 6
aug-cc-pVTZ
O 7
aug-cc-pVTZ
H 8
aug-cc-pVTZ
H 9
aug-cc-pVTZ
O 10
aug-cc-pVTZ
H 11
aug-cc-pVTZ
H 12
aug-cc-pVTZ
O 13
aug-cc-pVTZ
H 14
aug-cc-pVTZ
H 15
aug-cc-pVTZ
H 16
aug-cc-pVQZ
S 17
aug-cc-pVTZ
$end
Thanks,
Jose