I am trying to perform a geometry optimization of water molecule (for a homework), but I get the following termination:
Allocating and initializing 299808MB of RAM (this may take a while)…
Below is the input file (generated with IQmol):
$molecule
0 1
O -2.2402519 0.6413881 0.0054917
H -1.2831532 0.6314217 0.0458237
H -2.5201121 0.4215946 0.8949483
$end
$rem
BASIS = cc-pVDZ
GUI = 2
JOB_TYPE = Optimization
METHOD = CCSD
SCF_CONVERGENCE = 8
$end
What this might be?
It looks like the required memory that you might have set is unavailable on the machine. Set “CC_MEMORY = 8000 ! (8 GBs or so should be sufficient for such a small system)” explicitly, if that much is available on your machine or use about 80% of the maximum available. Refer to 6.16.2 Serial and Shared Memory Parallel Jobs⣠6.16 Memory Options and Parallelization of Coupled-Cluster Calculations ⣠Chapter 6 Wave Function-Based Correlation Methods ⣠Q-Chem 6.2 Userâs Manual.