We are trying to do the coupled cluster calculation in gaussian several time, but the jobs are terminated without giving any specific reason.
How big is your system? Are you doing optimization or only energy correction? Sometimes using Cartesian coordinates also may give you problem. Use of z-coordinates is recommended. Share me the input and out file, I will look into and try to help you. Tarun Roy
Thank you, Rabu Ranjan Chiangmai, for your response. Recently I have been working on small hydrocarbon-based PAHs containing 18 atoms. Previously I have used CFOUR for coupled cluster calculations. I want to perform these jobs in Gaussian because, in CFOUR, it takes too long (more than one month) to finish a single job. I want to optimize the geometry and calculate frequency in Gaussian 09 software.
Optimizing the structure at CCSD level in Gaussian also will take a lot of time. Please check is optimization necessary or single point will be enough??
CCSD(T) is expensive for time, just in input file write "#P CCSD(T)/cc-pVTZ (keywords), how lang finish this task use CCSD(T) and set of basis cc-PVTZ usually dependent on your molecular system (big, small or middle).
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