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https://github.com/pfloos/quack
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script for scan
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@ -2,4 +2,4 @@
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 1.4
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H 0. 0. 0.6
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 7 7 4 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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76
input/basis
76
input/basis
@ -1,58 +1,18 @@
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1 6
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S 8 1.00
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9046.0000000 0.0007000
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1357.0000000 0.0053890
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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2 6
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S 8 1.00
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9046.0000000 0.0007000
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1357.0000000 0.0053890
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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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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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 7 7 4 0
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2 1 1 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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H 0. 0. 0.
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H 0. 0. 0.6
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@ -9,6 +9,6 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 10 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
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256 0.00001 T 5 F F T F F F F 0.1
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256 0.00001 T 5 F F T F F F F 0.001
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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76
input/weight
76
input/weight
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1 6
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S 8 1.00
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9046.0000000 0.0007000
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1357.0000000 0.0053890
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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2 6
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S 8 1.00
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9046.0000000 0.0007000
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1357.0000000 0.0053890
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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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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15
scan_H2.sh
Executable file
15
scan_H2.sh
Executable file
@ -0,0 +1,15 @@
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#! /bin/bash
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MOL="H2"
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BASIS="VDZ"
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for R in $(seq 0.5 0.1 0.6)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 1 1 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 " H 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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done
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