Hello,
I was trying to plot the electrostatic potential of a system embedded in external charges, and below is the input file
$rem
jobtype sp
max_scf_cycles 250
geom_opt_max_cycles 500
method wb97m-v
basis def2-tzvp
QM_MM_INTERFACE Zeolite
force_field charmm27
user_connect true
symmetry off
sym_ignore true
print_input true
qmmm_print false
qm_mm true
qmmm_full_hessian false
mem_total 12000
mem_static 450
geom_opt_dmax 80
pop_mulliken false
XC_GRID 3
SKIP_CHARGE_SELF_INTERACT 1
esp_grid -2 ! with esp of external charges
make_cube_files 1
$end
$plots
plot esp
70 -40 30
70 -40 30
70 -40 30
0 0 0 0
0
$end
$qm_atoms
1:19
$end
$molecule
0 1
H 7.525320 14.506700 12.920000 0 2 0 0 0
O 7.444290 13.808430 13.575020 0 1 3 0 0
Ti 7.650510 12.157530 14.094890 0 2 4 5 6
O 6.305990 11.048370 13.593010 0 3 7 0 0
O 8.192280 12.030100 15.840290 0 3 8 0 0
O 9.007710 11.321810 13.304180 0 9 3 0 0
Si 5.326610 9.749430 13.469470 0 12 33 11 4
Si 8.822730 10.748150 16.651220 0 10 14 5 13
Si 9.811420 9.976980 13.847360 0 10 6 31 32
O 9.500570 9.792950 15.469240 0 9 8 0 0
O 4.504500 9.620800 12.058970 0 7 15 0 0
O 4.284680 9.898860 14.719090 0 7 16 0 0
O 7.571970 10.049940 17.441580 0 17 8 0 0
O 9.961260 10.980290 17.821670 0 18 8 0 0
Si 3.202150 8.901300 11.373070 0 11 20 21 22
Si 3.151090 8.826050 15.244640 0 19 12 23 24
Si 6.548170 8.807490 17.725610 0 25 26 27 13
Si 10.467760 10.399850 19.294170 0 30 28 29 14
H 2.628330 9.257670 16.704750 0 16 0 0 0
O 3.655180 8.243890 9.904800 -1 1934 15 0 0
O 1.883800 9.864290 11.740140 -1 1882 15 0 0
O 2.563570 7.441520 11.893590 -1 1883 15 0 0
O 1.846410 8.917370 14.296250 -1 1882 16 0 0
O 3.830350 7.293790 15.141810 -1 1957 16 0 0
O 5.690230 8.446710 16.392960 -1 17 1957 0 0
O 5.316810 9.183850 18.743400 -1 17 1935 0 0
O 7.517080 7.487690 17.980940 -1 17 2005 0 0
O 11.837100 9.465600 19.144540 -1 18 2098 0 0
O 10.618340 11.685360 20.339020 -1 18 2058 0 0
O 9.357610 9.406280 19.991690 -1 18 2027 0 0
... (another ~2000 lines of external charges)
$end
However, the cube file I obtained has NAN inside at the beginning and can’t be plotted, which looks like this
Cube file for electrostatic potential
Generated using Q-Chem
33 0.000000 0.000000 -nan
80 0.000000 0.000000 0.000000
0 0.000000 -0.000000 0.000000
-2091130759 0.000000 0.000000 -nan
1 1.000000 14.220794 27.413690 24.415262
8 8.000000 14.067669 26.094151 25.653070
22 22.000000 14.457369 22.974402 26.635482
8 8.000000 11.916594 20.878393 25.687066
Any ideas on how to fix this problem? Thank you.