diff --git a/script/RESP_ORCA.sh b/script/RESP_ORCA.sh
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+# A script to calculate RESP charge based on ORCA and Multiwfn
+# Written by Tian Lu (sobereva@sina.com), last update: 2022-Mar-8
+# Examples:
+# Calculating neutral singlet molecule in water: RESP_ORCA.sh H2O.xyz
+# Calculating anionic singlet molecule in water: RESP_ORCA.sh ani.pdb -1 1
+# Calculating neutral triplet molecule in ethanol: RESP_ORCA.sh nico.xyz 0 3 ethanol
+# Calculating neutral singlet molecule in ETHYL ETHANOATE: RESP_ORCA.sh nico.xyz 0 1 "ETHYL ETHANOATE"
+# Calculating cation doublet molecule in vacuum: RESP_ORCA.sh maki.xyz 0 2 gas
+
+#!/bin/bash
+
+#Set actual paths of ORCA and orca_2mkl utility here
+ORCA="/root/orca_6_0_0_shared_openmpi416_avx2/orca"
+orca_2mkl="/root/orca_6_0_0_shared_openmpi416_avx2/orca_2mkl"
+
+#Set number of CPU cores used in calculation here
+nprocs=12
+maxcore=1000
+
+keyword_opt="! B97-3c opt"
+keyword_SP="! B3LYP/G D3 def2-TZVP def2/J RIJCOSX"
+
+export inname=$1
+filename=${inname%.*}
+suffix=${inname##*.}
+
+### Parse arguments
+if [ $2 ];then
+	echo "Net charge = $2"
+	chg=$2
+else
+	echo "Net charge was not defined. Default to 0"
+	chg=0
+fi
+
+if [ $3 ];then
+	echo "Spin multiplicity = $3"
+	multi=$3
+else
+	echo "Spin multiplicity was not defined. Default to 1"
+	multi=1
+fi
+
+if [ "$4" ];then
+	if [[ $4 == gas ]] ; then
+  		echo Calculations will be done in vacuum
+  		solvent=""
+	else
+		echo Solvent is $4
+  	solvent=$4
+	fi
+else
+	echo "Solvent name was not defined. Default to water"
+  solvent="Water"
+fi
+
+### Convert current file to tmp.xyz
+Multiwfn_noGUI $1 > /dev/null << EOF
+100
+2
+2
+tmp.xyz
+0
+q
+EOF
+
+### Create input file for optimization (opt.inp)
+cat << EOF > opt.inp
+$keyword_opt
+%maxcore $maxcore
+%pal nprocs $nprocs end
+%geom Convergence loose end
+EOF
+if [[ $solvent != "" ]] ; then
+cat << EOF >> opt.inp
+%cpcm
+smd true
+SMDsolvent "$solvent"
+end
+EOF
+fi
+echo "* xyz $chg $multi" >> opt.inp
+awk '{if (NR>2) print }' tmp.xyz >> opt.inp
+echo "*" >> opt.inp
+rm tmp.xyz
+
+### Run optimization
+echo Running optimization task via ORCA...
+$ORCA opt.inp > opt.out
+
+if grep -Fq "ORCA TERMINATED NORMALLY" opt.out
+then
+	echo Done!
+	mv opt.xyz tmp.xyz
+	rm opt.* opt_*
+else
+	echo The optimization task has failed! Please check content of opt.out to find reason
+	echo The script is terminated
+	mv opt.out tmp.out
+	rm opt.* opt_*
+	mv tmp.out opt.out
+	exit 1
+fi
+
+### Create input file for single point (SP.inp)
+cat << EOF > SP.inp
+$keyword_SP
+%maxcore $maxcore
+%pal nprocs $nprocs end
+EOF
+if [[ $solvent != "" ]] ; then
+cat << EOF >> SP.inp
+%cpcm
+smd true
+SMDsolvent "$solvent"
+end
+EOF
+fi
+echo "* xyz $chg $multi" >> SP.inp
+awk '{if (NR>2) print }' tmp.xyz >> SP.inp
+echo "*" >> SP.inp
+rm tmp.xyz
+
+### Run single point
+echo Running single point task via ORCA...
+$ORCA SP.inp > SP.out
+
+if grep -Fq "ORCA TERMINATED NORMALLY" SP.out
+then
+	echo Done!
+else
+	echo The single point task has failed! Please check content of SP.out to find reason
+	echo The script is terminated
+	mv SP.out tmp.out
+	rm SP.* SP_*
+	mv tmp.out SP.out
+	exit 1
+fi
+
+### Convert to .molden file
+echo Running orca_2mkl...
+$orca_2mkl SP -molden > /dev/null
+
+#Field containing number of valence electrons of def2 pseudopotential basis set
+cat << EOF > Nval.txt
+[Nval]
+Rb  9
+Sr 10
+Y  11
+Zr 12
+Nb 13
+Mo 14
+Tc 15
+Ru 16
+Rh 17
+Pd 18
+Ag 19
+Cd 20
+In 21
+Sn 22
+Sb 23
+Te 24
+I  25
+Xe 26
+Cs  9
+Ba 10
+La 11
+Ce 30
+Pr 31
+Nd 32
+Pm 33
+Sm 34
+Eu 35
+Gd 36
+Tb 37
+Dy 38
+Ho 39
+Er 40
+Tm 41
+Yb 42
+Lu 43
+Hf 12
+Ta 13
+W  14
+Re 15
+Os 16
+Ir 17
+Pt 18
+Au 19
+Hg 20
+Tl 21
+Pb 22
+Bi 23
+Po 24
+At 25
+Rn 26
+EOF
+
+cat Nval.txt SP.molden.input > SP.molden
+
+### Calculate RESP charges
+echo Running Multiwfn_noGUI...
+Multiwfn_noGUI SP.molden -ispecial 1 > /dev/null << EOF
+7
+18
+1
+y
+0
+0
+q
+EOF
+
+### Finalize
+chgname=${1//$suffix/chg}
+mv SP.chg $chgname
+rm SP.* SP_* Nval.txt
+
+echo Finished! The optimized atomic coordinates with RESP charges \(the last column\) have been exported to $chgname in current folder
+echo Please properly cite Multiwfn_noGUI in your publication according to \"How to cite Multiwfn.pdf\" in Multiwfn package