The version of Q-Chem that I have available to use recently changed, from 5.4.2 to 6.1.0.
I noticed that the fchk files that were generated were far larger than similar calculations I’d done with 5.4.2, which was causing crashes and lags in both file downloading from the server, and opening fchk files in IQMol and Avogadro. A slew of routine geometry optimizations of a single molecular structure with ~45-60 atoms were now >1-2 GB vs <30,000 KB before.
So I repeated a job from a year ago to compare the outputs and confirmed that the output is twelve times larger.
Q-Chem 5.4.2: .fchk size 29,164 KB
Q-Chem 6.1.0: .fchk size 353,392 KB (12x larger)
I’m wondering if this is a known issue or if it’s an error with the way I am setting up my job, which I haven’t really changed since version 4.3. Code is below.
$molecule
0 1
S 0.0000000 0.8708676 4.5146996
S 0.0000000 -0.8708676 -4.5146996
O 0.0000000 -2.7326125 0.7102731
O 0.0000000 2.7326125 -0.7102731
N 0.0000000 -1.6738649 -1.3137909
N 0.0000000 1.6738649 1.3137909
C 0.0000000 -0.3614615 5.6460896
C 0.0000000 -0.1820319 7.0707732
C 0.0000000 -1.5738405 4.9834743
H 0.0000000 -2.5322124 5.4867370
C 0.0000000 -1.4383224 3.5895018
H 0.0000000 -2.3048142 2.9618385
C 0.0000000 -0.1136777 3.1389418
C 0.0000000 0.3597188 1.7169846
C 0.0000000 -0.4257866 0.5618668
C 0.0000000 0.4257866 -0.5618668
C 0.0000000 -1.7054249 0.0589762
C 0.0000000 1.7054249 -0.0589762
C 0.0000000 -0.3597188 -1.7169846
C 0.0000000 0.1136777 -3.1389418
C 0.0000000 1.4383224 -3.5895018
H 0.0000000 2.3048142 -2.9618385
C 0.0000000 1.5738405 -4.9834743
H 0.0000000 2.5322124 -5.4867370
C 0.0000000 0.3614615 -5.6460896
C 0.0000000 0.1820319 -7.0707732
C 0.0000000 2.8728340 2.1558402
H -0.9120088 2.8906154 2.7877226
H 0.0000000 3.7980524 1.5420098
H 0.9120088 2.8906154 2.7877226
C 0.0000000 -2.8728340 -2.1558402
H 0.0000000 -3.7980524 -1.5420098
H 0.9120088 -2.8906154 -2.7877226
H -0.9120088 -2.8906154 -2.7877226
N 0.0000000 -0.0376848 8.2188481
N 0.0000000 0.0376848 -8.2188481
$end
$rem
JOBTYPE Opt
EXCHANGE B3LYP
BASIS 6-31G*
xc_grid 000075000302
SCF_CONVERGENCE = 9
SCF_MAX_CYCLES = 500
THRESH = 12
IQMOL_FCHK = TRUE
$end
$comment
geometry optimization
$end