orca-intro

only introduce how to download ORCA and compute with molecule from molecules.txt which I derived with molecular formula and molecular plane structure from Gaussian View.

download

openmpi

click open-mpi/v4.1/openmpi-4.1.1.tar.bz2 to download file, use the following command to decompression

tar -xjf openmpi-4.1.1.tar.bz2

enter the decompressed folder

cd openmpi-4.1.1

enter the command to compile

./configure --prefix=/home/orca/openmpi411 --disable-builtin-atomics

replace orca with username in Linux system

enter the command to install

make all install

enter the command to enter the current user's bashrc file and enable vi for editing

vi ~/.bashrc

press i to enter editing mode, and add commands

export PATH=$PATH:/home/orca/openmpi411/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/orca/openmpi411/lib

press Esc to exit editing then enter :wq to save editing, use the command to make the path effective

source ~/.bashrc

view current openmpi

mpiexec -V

orca_shared

go to the ORCA forum website for downloading compatible version with openmpi and enter the command to decompress

tar -xJf orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz

change folder name to orca504

then vi ~/.bashrc and enter the commands then source

export PATH=$PATH:/home/orca/orca504
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/orca/orca504
alias orca='/home/orca/orca504/orca'

change orca to username in Linux system

run ORCA

orca GLEEVEC.inp > GLEEVEC.out

tips

pal8, use 8 processors in computation

opt, enable geometry optimization

functional: B3LYP, wB97X-D3

basis: 6-31g**, cc-pVTZ, def2-TZVPP

miniprint, selects the minimal output

nopop, turns off all populaton analysis

xyz charge(The charge and polarity of molecule) multi(Spin multiplicity)

charge 0 and multi 1 are common in amino acid molecules and biomolecules.