mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
scan diatomics
This commit is contained in:
parent
f17760ce6f
commit
bc834c0466
@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 6 6 0 0
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2 6 6 0 0
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# Znuc x y z
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Li 0. 0. 0.000
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F 0. 0. 2.955
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Li 0. 0. 0.
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F 0. 0. 1.5
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 2 2 0 0
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2 2 2 0 0
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# Znuc x y z
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Li 0. 0. 0.000
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H 0. 0. 3.015
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Li 0. 0. 0.
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H 0. 0. 3.9
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 2.2
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N 0. 0. 0.
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N 0. 0. 3.5
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90
extract.sh
90
extract.sh
@ -27,6 +27,14 @@ INPUT=$1
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echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW
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echo
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echo '*** RPA@TDHF information: RPA, RPA1 & RPA3 ***'
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RPA_TDHF=`grep "RPA@TDHF correlation energy =" $INPUT| cut -f2 -d"="`
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RPA1_TDHF=`grep "RPA@TDHF correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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RPA3_TDHF=`grep "RPA@TDHF correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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echo -e "\t" $RPA_TDHF "\t" $RPA1_TDHF "\t" $RPA3_TDHF
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echo
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echo '*** Ec@G0W0 information: RPA, GM, BSE1 & BSE3 ***'
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RPA_G0W0=`grep "RPA@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
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@ -47,69 +55,69 @@ INPUT=$1
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echo
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echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
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CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_1=`grep "| 1 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_1=`grep "| 1 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_1=`grep "| 1 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS3_1=`grep "| 1 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
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TDHF1_1=`grep "| 1 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
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TDHF3_1=`grep "| 1 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
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echo -e "\t" $CIS1_1 "\t" $CIS3_1 "\t" $TDHF1_1 "\t" $TDHF3_1
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CIS1_2=`grep "| 2 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_2=`grep "| 2 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_2=`grep "| 2 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_2=`grep "| 2 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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CIS1_2=`grep "| 2 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS3_2=`grep "| 2 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
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TDHF1_2=`grep "| 2 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
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TDHF3_2=`grep "| 2 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
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echo -e "\t" $CIS1_2 "\t" $CIS3_2 "\t" $TDHF1_2 "\t" $TDHF3_2
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CIS1_3=`grep "| 3 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_3=`grep "| 3 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_3=`grep "| 3 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_3=`grep "| 3 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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CIS1_3=`grep "| 3 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS3_3=`grep "| 3 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
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TDHF1_3=`grep "| 3 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
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TDHF3_3=`grep "| 3 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
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echo -e "\t" $CIS1_3 "\t" $CIS3_3 "\t" $TDHF1_3 "\t" $TDHF3_3
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CIS1_4=`grep "| 4 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_4=`grep "| 4 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_4=`grep "| 4 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_4=`grep "| 4 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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CIS1_4=`grep "| 4 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS3_4=`grep "| 4 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
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TDHF1_4=`grep "| 4 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
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TDHF3_4=`grep "| 4 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
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echo -e "\t" $CIS1_4 "\t" $CIS3_4 "\t" $TDHF1_4 "\t" $TDHF3_4
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CIS1_5=`grep "| 5 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_5=`grep "| 5 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_5=`grep "| 5 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_5=`grep "| 5 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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CIS1_5=`grep "| 5 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS3_5=`grep "| 5 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
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TDHF1_5=`grep "| 5 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
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TDHF3_5=`grep "| 5 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
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echo -e "\t" $CIS1_5 "\t" $CIS3_5 "\t" $TDHF1_5 "\t" $TDHF3_5
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echo
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echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***'
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G0W01_1=`grep "| 1 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_1=`grep "| 1 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_1=`grep "| 1 |" $INPUT | tail -1 | cut -f4 -d"|"`
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G0W01_1=`grep "| 1 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
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G0W03_1=`grep "| 1 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
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evGW1_1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
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evGW3_1=`grep "| 1 |" $INPUT | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $G0W01_1 "\t" $G0W03_1 "\t" $evGW1_1 "\t" $evGW3_1
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G0W01_2=`grep "| 2 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_2=`grep "| 2 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_2=`grep "| 2 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_2=`grep "| 2 |" $INPUT | tail -1 | cut -f4 -d"|"`
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G0W01_2=`grep "| 2 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
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G0W03_2=`grep "| 2 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
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evGW1_2=`grep "| 2 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
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evGW3_2=`grep "| 2 |" $INPUT | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $G0W01_2 "\t" $G0W03_2 "\t" $evGW1_2 "\t" $evGW3_2
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G0W01_3=`grep "| 3 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_3=`grep "| 3 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_3=`grep "| 3 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_3=`grep "| 3 |" $INPUT | tail -1 | cut -f4 -d"|"`
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G0W01_3=`grep "| 3 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
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G0W03_3=`grep "| 3 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
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evGW1_3=`grep "| 3 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
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evGW3_3=`grep "| 3 |" $INPUT | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $G0W01_3 "\t" $G0W03_3 "\t" $evGW1_3 "\t" $evGW3_3
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G0W01_4=`grep "| 4 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_4=`grep "| 4 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_4=`grep "| 4 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_4=`grep "| 4 |" $INPUT | tail -1 | cut -f4 -d"|"`
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G0W01_4=`grep "| 4 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
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G0W03_4=`grep "| 4 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
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evGW1_4=`grep "| 4 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
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evGW3_4=`grep "| 4 |" $INPUT | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $G0W01_4 "\t" $G0W03_4 "\t" $evGW1_4 "\t" $evGW3_4
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G0W01_5=`grep "| 5 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_5=`grep "| 5 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_5=`grep "| 5 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_5=`grep "| 5 |" $INPUT | tail -1 | cut -f4 -d"|"`
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G0W01_5=`grep "| 5 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
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G0W03_5=`grep "| 5 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
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evGW1_5=`grep "| 5 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
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evGW3_5=`grep "| 5 |" $INPUT | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $G0W01_5 "\t" $G0W03_5 "\t" $evGW1_5 "\t" $evGW3_5
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echo '*** MATHEMATICA OUTPUT ***'
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echo -e "\t" $EHF "\t" $CIS1_1 "\t" $CIS1_2 "\t" $CIS1_3 "\t" $CIS1_4 "\t" $CIS1_5 "\t" $CIS3_1 "\t" $CIS3_2 "\t" $CIS3_3 "\t" $CIS3_4 "\t" $CIS3_5 "\t" $TDHF1_1 "\t" $TDHF1_2 "\t" $TDHF1_3 "\t" $TDHF1_4 "\t" $TDHF1_5 "\t" $TDHF3_1 "\t" $TDHF3_2 "\t" $TDHF3_3 "\t" $TDHF3_4 "\t" $TDHF3_5 "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0 "\t" $G0W01_1 "\t" $G0W01_2 "\t" $G0W01_3 "\t" $G0W01_4 "\t" $G0W01_5 "\t" $G0W03_1 "\t" $G0W03_2 "\t" $G0W03_3 "\t" $G0W03_4 "\t" $G0W03_5 "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW "\t" $evGW1_1 "\t" $evGW1_2 "\t" $evGW1_3 "\t" $evGW1_4 "\t" $evGW1_5 "\t" $evGW3_1 "\t" $evGW3_2 "\t" $evGW3_3 "\t" $evGW3_4 "\t" $evGW3_5
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echo -e "\t" $EHF "\t" $CIS1_1 "\t" $CIS1_2 "\t" $CIS1_3 "\t" $CIS1_4 "\t" $CIS1_5 "\t" $CIS3_1 "\t" $CIS3_2 "\t" $CIS3_3 "\t" $CIS3_4 "\t" $CIS3_5 "\t" $RPA_TDHF "\t" $RPA1_TDHF "\t" $RPA3_TDHF "\t" $TDHF1_1 "\t" $TDHF1_2 "\t" $TDHF1_3 "\t" $TDHF1_4 "\t" $TDHF1_5 "\t" $TDHF3_1 "\t" $TDHF3_2 "\t" $TDHF3_3 "\t" $TDHF3_4 "\t" $TDHF3_5 "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0 "\t" $G0W01_1 "\t" $G0W01_2 "\t" $G0W01_3 "\t" $G0W01_4 "\t" $G0W01_5 "\t" $G0W03_1 "\t" $G0W03_2 "\t" $G0W03_3 "\t" $G0W03_4 "\t" $G0W03_5 "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW "\t" $evGW1_1 "\t" $evGW1_2 "\t" $evGW1_3 "\t" $evGW1_4 "\t" $evGW1_5 "\t" $evGW3_1 "\t" $evGW3_2 "\t" $evGW3_3 "\t" $evGW3_4 "\t" $evGW3_5
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echo '*** DONE ***'
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82
input/basis
82
input/basis
@ -1,18 +1,64 @@
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1 3
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S 3
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13.0100000 0.0196850
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1.9620000 0.1379770
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0.4446000 0.4781480
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S 1
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0.1220000 1.0000000
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P 1
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0.7270000 1.0000000
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2 3
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S 3
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13.0100000 0.0196850
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1.9620000 0.1379770
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0.4446000 0.4781480
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S 1
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0.1220000 1.0000000
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P 1
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0.7270000 1.0000000
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1 6
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S 9 1.00
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1.469000D+03 7.660000D-04
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2.205000D+02 5.892000D-03
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5.026000D+01 2.967100D-02
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1.424000D+01 1.091800D-01
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4.581000D+00 2.827890D-01
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1.580000D+00 4.531230D-01
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5.640000D-01 2.747740D-01
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7.345000D-02 9.751000D-03
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2.805000D-02 -3.180000D-03
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S 9 1.00
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1.469000D+03 -1.200000D-04
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2.205000D+02 -9.230000D-04
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5.026000D+01 -4.689000D-03
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1.424000D+01 -1.768200D-02
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4.581000D+00 -4.890200D-02
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1.580000D+00 -9.600900D-02
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5.640000D-01 -1.363800D-01
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7.345000D-02 5.751020D-01
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2.805000D-02 5.176610D-01
|
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S 1 1.00
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2.805000D-02 1.000000D+00
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P 4 1.00
|
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1.534000D+00 2.278400D-02
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2.749000D-01 1.391070D-01
|
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7.362000D-02 5.003750D-01
|
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2.403000D-02 5.084740D-01
|
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P 1 1.00
|
||||
2.403000D-02 1.000000D+00
|
||||
D 1 1.00
|
||||
1.144000D-01 1.0000000
|
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2 6
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S 9 1.00
|
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1.471000D+04 7.210000D-04
|
||||
2.207000D+03 5.553000D-03
|
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5.028000D+02 2.826700D-02
|
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1.426000D+02 1.064440D-01
|
||||
4.647000D+01 2.868140D-01
|
||||
1.670000D+01 4.486410D-01
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6.356000D+00 2.647610D-01
|
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1.316000D+00 1.533300D-02
|
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3.897000D-01 -2.332000D-03
|
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S 9 1.00
|
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1.471000D+04 -1.650000D-04
|
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2.207000D+03 -1.308000D-03
|
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5.028000D+02 -6.495000D-03
|
||||
1.426000D+02 -2.669100D-02
|
||||
4.647000D+01 -7.369000D-02
|
||||
1.670000D+01 -1.707760D-01
|
||||
6.356000D+00 -1.123270D-01
|
||||
1.316000D+00 5.628140D-01
|
||||
3.897000D-01 5.687780D-01
|
||||
S 1 1.00
|
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3.897000D-01 1.000000D+00
|
||||
P 4 1.00
|
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2.267000D+01 4.487800D-02
|
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4.977000D+00 2.357180D-01
|
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1.347000D+00 5.085210D-01
|
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3.471000D-01 4.581200D-01
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P 1 1.00
|
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3.471000D-01 1.000000D+00
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D 1 1.00
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1.640000D+00 1.0000000
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|
@ -5,10 +5,10 @@
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# CCD CCSD CCSD(T)
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F F F
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# CIS TDHF ADC
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F F F
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T T F
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# GF2 GF3
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F F
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# G0W0 evGW qsGW
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T F T
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T T F
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# MCMP2
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F
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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2 6 6 0 0
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# Znuc x y z
|
||||
H 0. 0. 0.
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||||
H 0. 0. 2.4
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Li 0. 0. 0.
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F 0. 0. 1.5
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82
input/weight
82
input/weight
@ -1,18 +1,64 @@
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1 3
|
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S 3
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||||
13.0100000 0.0196850
|
||||
1.9620000 0.1379770
|
||||
0.4446000 0.4781480
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S 1
|
||||
0.1220000 1.0000000
|
||||
P 1
|
||||
0.7270000 1.0000000
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2 3
|
||||
S 3
|
||||
13.0100000 0.0196850
|
||||
1.9620000 0.1379770
|
||||
0.4446000 0.4781480
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||||
S 1
|
||||
0.1220000 1.0000000
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||||
P 1
|
||||
0.7270000 1.0000000
|
||||
1 6
|
||||
S 9 1.00
|
||||
1.469000D+03 7.660000D-04
|
||||
2.205000D+02 5.892000D-03
|
||||
5.026000D+01 2.967100D-02
|
||||
1.424000D+01 1.091800D-01
|
||||
4.581000D+00 2.827890D-01
|
||||
1.580000D+00 4.531230D-01
|
||||
5.640000D-01 2.747740D-01
|
||||
7.345000D-02 9.751000D-03
|
||||
2.805000D-02 -3.180000D-03
|
||||
S 9 1.00
|
||||
1.469000D+03 -1.200000D-04
|
||||
2.205000D+02 -9.230000D-04
|
||||
5.026000D+01 -4.689000D-03
|
||||
1.424000D+01 -1.768200D-02
|
||||
4.581000D+00 -4.890200D-02
|
||||
1.580000D+00 -9.600900D-02
|
||||
5.640000D-01 -1.363800D-01
|
||||
7.345000D-02 5.751020D-01
|
||||
2.805000D-02 5.176610D-01
|
||||
S 1 1.00
|
||||
2.805000D-02 1.000000D+00
|
||||
P 4 1.00
|
||||
1.534000D+00 2.278400D-02
|
||||
2.749000D-01 1.391070D-01
|
||||
7.362000D-02 5.003750D-01
|
||||
2.403000D-02 5.084740D-01
|
||||
P 1 1.00
|
||||
2.403000D-02 1.000000D+00
|
||||
D 1 1.00
|
||||
1.144000D-01 1.0000000
|
||||
2 6
|
||||
S 9 1.00
|
||||
1.471000D+04 7.210000D-04
|
||||
2.207000D+03 5.553000D-03
|
||||
5.028000D+02 2.826700D-02
|
||||
1.426000D+02 1.064440D-01
|
||||
4.647000D+01 2.868140D-01
|
||||
1.670000D+01 4.486410D-01
|
||||
6.356000D+00 2.647610D-01
|
||||
1.316000D+00 1.533300D-02
|
||||
3.897000D-01 -2.332000D-03
|
||||
S 9 1.00
|
||||
1.471000D+04 -1.650000D-04
|
||||
2.207000D+03 -1.308000D-03
|
||||
5.028000D+02 -6.495000D-03
|
||||
1.426000D+02 -2.669100D-02
|
||||
4.647000D+01 -7.369000D-02
|
||||
1.670000D+01 -1.707760D-01
|
||||
6.356000D+00 -1.123270D-01
|
||||
1.316000D+00 5.628140D-01
|
||||
3.897000D-01 5.687780D-01
|
||||
S 1 1.00
|
||||
3.897000D-01 1.000000D+00
|
||||
P 4 1.00
|
||||
2.267000D+01 4.487800D-02
|
||||
4.977000D+00 2.357180D-01
|
||||
1.347000D+00 5.085210D-01
|
||||
3.471000D-01 4.581200D-01
|
||||
P 1 1.00
|
||||
3.471000D-01 1.000000D+00
|
||||
D 1 1.00
|
||||
1.640000D+00 1.0000000
|
||||
|
19
scan_LiF.sh
Executable file
19
scan_LiF.sh
Executable file
@ -0,0 +1,19 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL="LiF"
|
||||
BASIS="VDZ"
|
||||
R_START=1.5
|
||||
R_END=4.0
|
||||
DR=0.1
|
||||
|
||||
for R in $(seq $R_START $DR $R_END)
|
||||
do
|
||||
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
||||
echo " 2 6 6 0 0" >> examples/molecule.$MOL
|
||||
echo "# Znuc x y z" >> examples/molecule.$MOL
|
||||
echo " Li 0. 0. 0." >> examples/molecule.$MOL
|
||||
echo " F 0. 0. $R" >> examples/molecule.$MOL
|
||||
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
||||
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
|
||||
done
|
||||
|
19
scan_LiH.sh
Executable file
19
scan_LiH.sh
Executable file
@ -0,0 +1,19 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL="LiH"
|
||||
BASIS="VDZ"
|
||||
R_START=1.5
|
||||
R_END=4.0
|
||||
DR=0.1
|
||||
|
||||
for R in $(seq $R_START $DR $R_END)
|
||||
do
|
||||
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
||||
echo " 2 2 2 0 0" >> examples/molecule.$MOL
|
||||
echo "# Znuc x y z" >> examples/molecule.$MOL
|
||||
echo " Li 0. 0. 0." >> examples/molecule.$MOL
|
||||
echo " H 0. 0. $R" >> examples/molecule.$MOL
|
||||
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
||||
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
|
||||
done
|
||||
|
19
scan_N2.sh
Executable file
19
scan_N2.sh
Executable file
@ -0,0 +1,19 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL="N2"
|
||||
BASIS="VDZ"
|
||||
R_START=1.5
|
||||
R_END=3.0
|
||||
DR=0.1
|
||||
|
||||
for R in $(seq $R_START $DR $R_END)
|
||||
do
|
||||
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
||||
echo " 2 7 7 0 0" >> examples/molecule.$MOL
|
||||
echo "# Znuc x y z" >> examples/molecule.$MOL
|
||||
echo " N 0. 0. 0." >> examples/molecule.$MOL
|
||||
echo " N 0. 0. $R" >> examples/molecule.$MOL
|
||||
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
||||
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
|
||||
done
|
||||
|
Loading…
Reference in New Issue
Block a user