%chk=caffeine.chk: specifies the name of the checkpoint file.Here is a brief description of the Gaussian input file: It will also have a backup, if the integrity check can be passed successfully, and serve to restart unfinished Gaussian computation in previous run. Moreover, the generated checkpoint file can be checked for integrity.
GAUSSIAN SOFTWARE DENSITY HOW TO
The Gaussian computation of caffeine (see the figure) is used here to demonstrate how to run HF-SCF calculation with small basis set and generate the initial checkpoint file for later usage in more accurate computations. The examples shown below use Gaussian 16 installed on the Noctua system at Paderborn Center for Parallel Computing (PC²). The jobscript used in this tutorial is intended to provide a WLM-agnostic solution to run Gaussian computation with the checkpoint file. restart geometry optimization and vibrational frequency computation). Because these production runs usually take much longer computation time and might be terminated prematurely, we would also like to guide you to have a periodic check and backup of the checkpoint file as well as to restart some typical computations in Gaussian (e.g.
In this tutorial we would like to show you how to utilize the intermediate results stored in the checkpoint file generated by Gaussian during computation to facilitate more accurate, but computationally expensive runs as final production. exceeding the specified time limit in workload manager (WLM), hardware crash or a power supply failure. last but not least, restarting a Gaussian computation, if the job was terminated due to unexpected incidents, e.g.pipelining continuous computations by starting with faster, albeit less accurate, methods, so that the more accurate, but time-consuming, computations can be facilitated by using the previously generated checkpoint file.creating concise Gaussian input file by reading the molecule information stored in the checkpoint file.molecular structure and molecular orbitals etc), but also for The checkpoint file can be used not only for visualization (e.g. One useful, but overlooked feature of Gaussian is the capability to save the intermediate results of computation as a checkpoint file. Its capabilities range from molecular mechanics calculations to various electronic structure methods, such as Hartree-Fock self-consistent field (HF-SCF), density functional theory (DFT), Møller-Plesset perturbation theory, configuration interaction and coupled cluster methods. Gaussian is a computational chemistry software package widely-used by researchers in academia as well as in chemical industry.
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