Is it really possible to give multiple input blocks in a single file ? Can ORCA recognize it as separate input and run them separately and produce the output for multiple inputs
You don't need C. It can be done using a simple bash script in Linux or a batch job script in Windows.
#!/bin/bash
orca job1.inp > job1.out
orca job2.inp > job2.out
orca job3.inp > job3.out
Now if you run this script file using bash scriptfilename.sh, it will run your orca jobs sequentially one by one. You can also run a for loop instead of listing all the files, like this:
#!/bin/bash
for f in *.inp; do
b=`basename $f .inp`
orca $f > $b.out
done
It will pass all the files with .inp extension to orca sequentially. In all these cases, next job is submitted after the first job is finished.
I have done running multiple files using the command system() in C program which runs each file orca sequentially one by one. Is it possible to put all input blocks of all the files in a single file one by one and then run it sequentially using C program ?
You don't need C. It can be done using a simple bash script in Linux or a batch job script in Windows.
#!/bin/bash
orca job1.inp > job1.out
orca job2.inp > job2.out
orca job3.inp > job3.out
Now if you run this script file using bash scriptfilename.sh, it will run your orca jobs sequentially one by one. You can also run a for loop instead of listing all the files, like this:
#!/bin/bash
for f in *.inp; do
b=`basename $f .inp`
orca $f > $b.out
done
It will pass all the files with .inp extension to orca sequentially. In all these cases, next job is submitted after the first job is finished.
you can use the $new_job flag in the Orca input file to begin a new calculation. For example
! ccsd(t) aug-cc-pvtz
* xyz 0 1
// new geometry specification
*
$new_job
! ccsd(t) aug-cc-pvqz
* xyz 0 1
// new geometry specification
*
In ORCA, there are two options for this, you can either use a script or simply combine your inputs in one input file.
$new_job (your input) end etc
it's similar to Gaussian in windows where you can use a batch file to run all of your jobs just when providing your xyz files don't forget to name them according to your order.
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