An ab initio, DFT and semiempirical SCF-MO package. The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms.
ORCA 4.0.1 can be activated using the module file:
module load apps/orca/4.0.1/binary
The ORCA 4.0.1 executable is
orca. All the ORCA 4.0.1 executables are in
Users are encouraged to write their own batch submission scripts. The following is an example batch submission script,
my_job.sh, to run
orca and which is submitted to the queue by typing
#!/bin/bash #$ -cwd #$ -l h_rt=00:30:00 #$ -l rmem=2G module load apps/orca/4.0.1/binary orca my_input.inp > my_input.out
The script requests a serial job with a runtime of 30 mins and 2G of real memory. The ORCA 4.0.1 input file is
The ORCA 4.0.1 installation was tested by running a batch job using the
my_job.sh batch script, above, with the text, below, in an ORCA input file.
# # My first ORCA calculation :-) # ! HF SVP * xyz 0 1 C 0 0 0 O 0 0 1.13 *