ORCA: Get Started with ORCA

ORCA, one of the fastest computational chemistry software in the world!

Download

The current version of ORCA (on the day of writing this post) is 4.1.0.

1. Go to https://orcaforum.kofo.mpg.de

2. Register account

3. Sign in and click on Download (the icon is at the top left of the website)

4. Agree with EULA

5. Choose the tarball of ORCA that is most appropriate with your OS and platform.

6. Download the tarball file to your machine

Installation

1. Uncompress the ORCA's tarball. For example, orca_4_1_0_linux_x86-64_openmpi313.tar.xz

$ tar -xvf orca_4_1_0_linux_x86-64_openmpi313.tar.xz

2. There will be a directory called orca_4_1_0_linux_x86-64_openmpi313

$ ls

orca_4_1_0_linux_x86-64_openmpi313

3. All sub-routine executables of ORCA are in this directory. So ORCA is ready-to-use! No need to compile anything here.

$ ls

autoci_ficmrci_ddci2_sigma               autoci_rhf_poly12_sigma      orca_cpcasscf     orca_pc_mpi

autoci_ficmrci_ddci3_sigma               autoci_rhf_poly14_sigma      orca_cpscf        orca_plot

autoci_ficmrci_ddci3_sigma_cosx          autoci_rhf_poly1_sigma       orca_cpscf_mpi    orca_plot_mpi

autoci_ficmrci_ddci4_density             autoci_rohf_cisd_product     orca_eca          orca_pltvib

autoci_ficmrci_ddci4_product             autoci_rohf_denom_BO         orca_ecplib       orca_pnmr

autoci_ficmrci_ddci4_spindensity         autoci_rohf_denom_DYALL      orca_eprnmr       orca_pnmr_mpi

autoci_ficmrci_ddci4_transitiondensity   autoci_rohf_denom_EPSILON    orca_eprnmr_mpi   orca_pop

autoci_ficmrci_ddci4_transitionoverlap   autoci_rohf_norm_contra_cov  orca_esd          orca_pop_mpi

autoci_ficmrci_sigma                     autoci_rohf_poly12_sigma     orca_euler        orca_rel

autoci_fic_qsddci3_rshift                autoci_rohf_poly1_sigma      orca_exportbasis  orca_rel_mpi

autoci_fic_qsddci3_sigma                 autoci_uhf_denom_EPSILON     orca_fci          orca_rocis

autoci_iprocisd_denom_EPSILON            autoci_uhf_poly14_sigma      orca_fitpes       orca_rocis_mpi

autoci_iprocisd_denom_EPSILON_mpi        autoci_uhf_poly1_sigma       orca_fragovl      orca_scf

autoci_iprocisd_denom_somo               contrib                      orca_gstep        orca_scfgrad

autoci_iprocisd_denom_somo_mpi           orca                         orca_gtoint       orca_scfgrad_mpi

autoci_iprocisd_density                  orca_2aim                    orca_gtoint_mpi   orca_scfhess

autoci_iprocisd_density_mpi              orca_2mkl                    orca_loc          orca_scfhess_mpi

autoci_iprocisd_sigma_alpha              orca_anoint                  orca_mapspc       orca_scf_mpi

autoci_iprocisd_sigma_alpha_doublet      orca_anoint_mpi              orca_mcrpa        orca_soc

autoci_iprocisd_sigma_alpha_doublet_mpi  orca_asa                     orca_mcrpa_mpi    orca_soc_mpi

autoci_iprocisd_sigma_alpha_mpi          orca_autoci                  orca_md           orca_util

autoci_iprocisd_sigma_beta               orca_autoci_mpi              orca_mdci         orca_util_mpi

autoci_iprocisd_sigma_beta_mpi           orca_blockf                  orca_mdci_mpi     orca_vib

autoci_iprocisd_sigma_somo               orca_casscf                  orca_mergefrag    orca_vpot

autoci_iprocisd_sigma_somo_mpi           orca_casscf_mpi              orca_mm           otool_anmr

autoci_rhf_cisd_density1                 orca_cclib                   orca_mp2          otool_dftd4

autoci_rhf_cisd_der                      orca_chelpg                  orca_mp2_mpi      otool_gcp

autoci_rhf_cisd_product                  orca_ciprep                  orca_mrci         otool_xtb

autoci_rhf_denom_BO                      orca_cipsi                   orca_mrci_mpi     Third_Party_Licenses_Academic_4.1.pdf

autoci_rhf_denom_DYALL                   orca_cipsi_mpi               orca_ndoint

autoci_rhf_denom_EPSILON                 orca_cis                     orca_numfreq

autoci_rhf_norm_contra_cov               orca_cis_mpi                 orca_pc

4. Edit .bashrc and ddd ORCA directory to your PATH environment variable. Then activate .bashrc again.

$ vi $HOME/.bashrc

export PATH="/full/path/of/orca_4_1_0_linux_x86-64_openmpi313":$PATH

$ source $HOME/.bashrc

5. Install the OpenMPI as its version must match with the tarball of ORCA you downloaded. In my case, I need OpenMPI 3.1.3.

Read this post for installing of OpenMPI

Running ORCA

ORCA must be called with its absolute path!

• Example input file, called test.inp

! B3LYP def2-SVP Opt 

# B3LYP is here the method (DFT functional), def2-SVP the basis set and Opt is the jobtype (geometry optimization). 

# Order of the keywords is not important.

*xyz 0 1

H 0.0 0.0 0.0

H 0.0 0.0 1.0

*

• On Linux Standalone Machine

~/orca_4_1_0_linux_x86-64_openmpi313/orca test.inp

or print stdout to output file called test.out

~/orca_4_1_0_linux_x86-64_openmpi313/orca test.inp >& test.out &

• On Linux Cluster using Job Queue System

For Grid Engine

#!/bin/bash

#$ -S /bin/sh

#$ -N "TEST-ORCA"

#$ -cwd

#$ -j y

#$ -m be

#$ -M rangsiman1993@gmail.com

#$ -pe mpifill 8

#$ -l h_vmem=3G

#$ -V

module purge

export PATH="/home/rangsiman/.openmpi/bin/":$PATH

export LD_LIBRARY_PATH="/home/rangsiman/.openmpi/lib/":$LD_LIBRARY_PATH

export OMP_NUM_THREADS=1

ORCA="/home/rangsiman/orca_4_1_0_linux_x86-64_openmpi313/orca"

$ORCA test.inp >& test.out &

For PBS

#!/bin/bash

#PBS -l select=1:mpiprocs=8

#PBS -l walltime=100:00:00

#PBS -N TEST-ORCA

#PBS -m bea

#PBS -M rangsiman1993@gmail.com

#PBS -V

#PBS -q short

cd $PBS_O_WORKDIR

module purge

export PATH="/home/rangsiman/.openmpi/bin/":$PATH

export LD_LIBRARY_PATH="/home/rangsiman/.openmpi/lib/":$LD_LIBRARY_PATH

export OMP_NUM_THREADS=1

ORCA="/home/rangsiman/orca_4_1_0_linux_x86-64_openmpi313/orca"

$ORCA test.inp >& test.out &

• Output file

ORCA generates many temporary output file during calculations.

$ ls

test.engrad  test.gbw  test.inp  test.opt  test.out  test.prop  test_property.txt  test.trj  test.xyz

• A portion of ORCA output file.

                                 *****************

                                 * O   R   C   A *

                                 *****************

           --- An Ab Initio, DFT and Semiempirical electronic structure package ---

                  #######################################################

                  #                        -***-                        #

                  #          Department of theory and spectroscopy      #

                  #               Directorship: Frank Neese             #

                  #        Max Planck Institute fuer Kohlenforschung    #

                  #                Kaiser Wilhelm Platz 1               #

                  #                 D-45470 Muelheim/Ruhr               #

                  #                      Germany                        #

                  #                                                     #

                  #                  All rights reserved                #

                  #                        -***-                        #

                  #######################################################

                         Program Version 4.1.0  - RELEASE  -

 With contributions from (in alphabetic order):

   Daniel Aravena         : Magnetic Properties

   Michael Atanasov       : Ab Initio Ligand Field Theory

   Alexander A. Auer      : GIAO ZORA

   Ute Becker             : Parallelization

   Giovanni Bistoni       : ED, Open-shell LED

   Martin Brehm           : Molecular dynamics

   Dmytro Bykov           : SCF Hessian

   Vijay G. Chilkuri      : MRCI spin determinant printing

   Dipayan Datta          : RHF DLPNO-CCSD density

   ...

   ...

Rangsiman Ketkaew