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Gaussian: Difference between revisions
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=== Restart jobs === <!--T:38--> | === Restart jobs === <!--T:38--> | ||
Gaussian jobs can always be restarted from the previous .rwf file. | Gaussian jobs can always be restarted from the previous .rwf file. | ||
The geometry optimization can be restarted from the <tt>chk</tt> file as usual. | The geometry optimization can be restarted from the <tt>chk</tt> file as usual. | ||
The one-step computation, such as Analytic frequency calculations, including properties like ROA and VCD with ONIOM; CCSD and EOM-CCSD calculations; NMR; Polar=OptRot; CID, CISD, CCD, QCISD and BD energies, can be restarted from <tt>rwf</tt> file. | The one-step computation, such as Analytic frequency calculations, including properties like ROA and VCD with ONIOM; CCSD and EOM-CCSD calculations; NMR; Polar=OptRot; CID, CISD, CCD, QCISD and BD energies, can be restarted from <tt>rwf</tt> file. | ||
To restart a job from previous .rwf file, you need to know where the .rwf file is from previous run. | To restart a job from previous .rwf file, you need to know where the .rwf file is from previous run. | ||
The restart input is simple: first you need to specify %rwf path to the previous .rwf file, secondly change the keywords line to be #p restart, then leave a blank line at the end. | The restart input is simple: first you need to specify %rwf path to the previous .rwf file, secondly change the keywords line to be #p restart, then leave a blank line at the end. | ||