M06-2X for Li ion

Questions
#1

I want to calculate the isolate ion energy for Li+ using M06-2X/cc-pVDZ, and below is the input file.

$molecule
1 1
Li -0.2599541104 -0.0577557392 -0.0427556014
$end

$rem
METHOD M062X
BASIS cc-pVDZ
THRESH 14
SCF_CONVERGENCE 8
$end

However, there was an error shown as “Error in gen_scfman”.

image
image2100×560 31.6 KB

I also tried different scf algorithms listed in the Q-CHEM manual, but none of them working properly. Is there any way that I can do to solve this issue?

#2

You can converge it if you set XC_GRID = 000099590. I chalk this up to the poor numerical behavior of Minnesota functionals outside the basis sets in which they were parameterized, combined with your tight value of SCF_CONVERGENCE. Sort of a corner case.

#3

$molecule
1 1
Li 8.8781098928 -10.6013050763 1.4823512856
$end

$rem
METHOD M06-2X
BASIS cc-pVDZ
XC_GRID = 000099590
THRESH 14
SCF_CONVERGENCE 8
$end

However, if I added XC_GRID = 000099590, it still can not converge, the output just ends like this.

image
image1398×536 139 KB

#4

Sorry, typo on my part, what you want is

xc_grid 000099000590

for a (99,590) EML grid. I did try this with Q-Chem 6.1.