mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
scripts
This commit is contained in:
parent
3c050ffe4f
commit
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19
scripts/scan_BF.sh
Executable file
19
scripts/scan_BF.sh
Executable file
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#! /bin/bash
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MOL="BF"
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BASIS="cc-pvdz"
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R_START=1.9
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R_END=3.3
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 7 7 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " B 0. 0. 0." >> examples/molecule.$MOL
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echo " F 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_BF_FC.sh
Executable file
19
scripts/scan_BF_FC.sh
Executable file
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#! /bin/bash
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MOL="BF"
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BASIS="cc-pvqz"
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R_START=2.1
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R_END=3.3
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 7 7 4 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " B 0. 0. 0." >> examples/molecule.$MOL
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echo " F 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_CO.sh
Executable file
19
scripts/scan_CO.sh
Executable file
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#! /bin/bash
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MOL="CO"
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BASIS="cc-pvdz"
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R_START=1.7
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R_END=2.9
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 7 7 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " C 0. 0. 0." >> examples/molecule.$MOL
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echo " O 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_CO_FC.sh
Executable file
19
scripts/scan_CO_FC.sh
Executable file
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#! /bin/bash
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MOL="CO"
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BASIS="cc-pvqz"
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R_START=1.7
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R_END=2.9
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 7 7 4 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " C 0. 0. 0." >> examples/molecule.$MOL
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echo " O 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_F2.sh
Executable file
19
scripts/scan_F2.sh
Executable file
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#! /bin/bash
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MOL="F2"
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BASIS="cc-pvtz"
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R_START=2.0
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R_END=3.4
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 9 9 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " F 0. 0. 0." >> examples/molecule.$MOL
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echo " F 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_F2_FC.sh
Executable file
19
scripts/scan_F2_FC.sh
Executable file
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#! /bin/bash
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MOL="F2"
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BASIS="cc-pvqz"
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R_START=2.0
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R_END=2.5
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 9 9 4 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " F 0. 0. 0." >> examples/molecule.$MOL
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echo " F 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_HCl.sh
Executable file
19
scripts/scan_HCl.sh
Executable file
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#! /bin/bash
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MOL="HCl"
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BASIS="cc-pvdz"
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R_START=2.0
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R_END=3.3
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 9 9 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " H 0. 0. 0." >> examples/molecule.$MOL
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echo " Cl 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
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done
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scripts/scan_HCl_FC.sh
Executable file
19
scripts/scan_HCl_FC.sh
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#! /bin/bash
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MOL="HCl"
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BASIS="cc-pvqz"
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R_START=2.0
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R_END=3.3
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 9 9 10 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " H 0. 0. 0." >> examples/molecule.$MOL
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echo " Cl 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_LiF_FC.sh
Executable file
19
scripts/scan_LiF_FC.sh
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#! /bin/bash
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MOL="LiF"
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BASIS="cc-pvqz"
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R_START=3.5
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R_END=3.5
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 6 6 4 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " Li 0. 0. 0." >> examples/molecule.$MOL
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echo " F 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_LiH_FC.sh
Executable file
19
scripts/scan_LiH_FC.sh
Executable file
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#! /bin/bash
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MOL="LiH"
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BASIS="cc-pvqz"
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R_START=3.5
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R_END=3.6
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 2 2 2 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " Li 0. 0. 0." >> examples/molecule.$MOL
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echo " H 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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19
scripts/scan_N2_FC.sh
Executable file
19
scripts/scan_N2_FC.sh
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#! /bin/bash
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MOL="N2"
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BASIS="cc-pvqz"
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R_START=1.7
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R_END=2.6
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 7 7 4 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " N 0. 0. 0." >> examples/molecule.$MOL
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echo " N 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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