3.6 Multiple Jobs in a Single File: Q-Chem Batch Jobs

It is sometimes useful to place a sequence of jobs into a single Q-Chem input file, where the individual inputs should be separated from one another by a line consisting of the string @@@. The output from these jobs is then appended sequentially to a single output file. This is useful to (a) use information obtained in a prior job (i.e., an optimized geometry) in a subsequent job; or (b) keep related calculations together in a single output file.

Some limitations should be kept in mind:

• The first job will overwrite any existing output file of the same name in the working directory. Restarting the job will also overwrite any existing file.

• Q-Chem reads all the jobs from the input file immediately and stores them. Therefore no changes can be made to the details of subsequent jobs following command-line initiation of Q-Chem, even if these subsequent jobs have not yet run.

• If any single job fails, Q-Chem proceeds to the next job in the batch file, for good or ill.

• No check is made to ensure that dependencies are satisfied, or that information is consistent. For example, in a geometry optimization followed by a frequency calculation, no attempt is made by the latter to check that the optimization was successful. When reading MO coefficients from a previous job, it is the user’s responsibility to ensure that the basis set is the same in both calculations, as this is assumed by the program.

• Scratch files are saved from one job to the next in a batch job, so that information from previous jobs can be shared with subsequent ones, but are deleted upon completion of the entire batch job unless the –save command-line argument is supplied, as discussed in Chapter 2.

The following example requests a batch job consisting of ($i$) a HF/6-31G* geometry optimization; followed by ($ii$) a frequency calculation at the same level of theory that uses the previously-optimized geometry (and also reads in the final MOs from the optimization job); and finally ($iii$) a single-point calculation at the same geometry but at a higher level of theory, MP2/6-311G(d,p).

Example 3.11  Example of using information from previous jobs in a single input file.

$comment Optimize H-H at HF/6-31G*$end

$molecule 0 1 H H 1 r r = 1.1$end

$rem JOBTYPE opt Optimize the bond length METHOD hf BASIS 6-31G*$end

@@@

$comment Now calculate the frequency of H-H at the same level of theory.$end

$molecule read$end

$rem JOBTYPE freq Calculate vibrational frequency METHOD hf BASIS 6-31G* SCF_GUESS read Read the MOs from disk$end

@@@

$comment Now a single point calculation at at MP2/6-311G(d,p)//HF/6-31G*$end

$molecule read$end

$rem METHOD mp2 BASIS 6-311G(d,p)$end