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https://github.com/pfloos/quack
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nS
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31a159f47a
commit
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@ -2,4 +2,4 @@
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2 7 7 0 0
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# Znuc x y z
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B 0. 0. 0.
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F 0. 0. 1.5
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F 0. 0. 3.4
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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 4 0
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# Znuc x y z
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C 0. 0. 0.000
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O. 0. 0. 2.132
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C 0. 0. 0.
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O 0. 0. 3.4
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 9 9 0 0
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2 9 9 10 0
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# Znuc x y z
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H 0. 0. 0.
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Cl 0. 0. 3.4
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@ -2,4 +2,4 @@
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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.
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F 0. 0. 3.9
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F 0. 0. 3.4
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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 4 0
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 1.7
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N 0. 0. 3.4
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60
extract.sh
60
extract.sh
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@ -74,6 +74,19 @@ INPUT=$1
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echo -e "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3
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echo
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echo '*** qsGW information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***'
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echo
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Tr_RPA_qsGW_1=`grep "Tr@RPA@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_RPA_qsGW_3=`grep "Tr@RPA@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_qsGW_1=`grep "Tr@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_qsGW_3=`grep "Tr@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_qsGW_1=`grep "AC@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_qsGW_3=`grep "AC@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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echo -e "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3
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echo
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echo '*** CIS excitation energy (singlet & triplet) ***'
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echo
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@ -162,11 +175,54 @@ INPUT=$1
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echo -e "\t" $G0W0_1_4 "\t" $G0W0_3_4
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echo -e "\t" $G0W0_1_5 "\t" $G0W0_3_5
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echo
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echo '*** BSE@evGW excitation energy (singlet & triplet) ***'
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echo
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evGW_1_1=`grep "| 1 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_2=`grep "| 2 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_3=`grep "| 3 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_4=`grep "| 4 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_5=`grep "| 5 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_3_1=`grep "| 1 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_2=`grep "| 2 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_3=`grep "| 3 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_4=`grep "| 4 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_5=`grep "| 5 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $evGW_1_1 "\t" $evGW_3_1
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echo -e "\t" $evGW_1_2 "\t" $evGW_3_2
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echo -e "\t" $evGW_1_3 "\t" $evGW_3_3
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echo -e "\t" $evGW_1_4 "\t" $evGW_3_4
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echo -e "\t" $evGW_1_5 "\t" $evGW_3_5
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echo
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echo '*** BSE@qsGW excitation energy (singlet & triplet) ***'
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echo
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qsGW_1_1=`grep "| 1 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_2=`grep "| 2 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_3=`grep "| 3 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_4=`grep "| 4 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_5=`grep "| 5 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_3_1=`grep "| 1 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_2=`grep "| 2 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_3=`grep "| 3 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_4=`grep "| 4 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_5=`grep "| 5 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $qsGW_1_1 "\t" $qsGW_3_1
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echo -e "\t" $qsGW_1_2 "\t" $qsGW_3_2
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echo -e "\t" $qsGW_1_3 "\t" $qsGW_3_3
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echo -e "\t" $qsGW_1_4 "\t" $qsGW_3_4
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echo -e "\t" $qsGW_1_5 "\t" $qsGW_3_5
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echo
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echo '*** MATHEMATICA OUTPUT ***'
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echo
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echo -e "\t" $EHF "\t" $EcMP2 "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3 "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3 "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3 "\t" $CIS_1_1 "\t" $CIS_1_2 "\t" $CIS_1_3 "\t" $CIS_1_4 "\t" $CIS_1_5 "\t" $CIS_3_1 "\t" $CIS_3_2 "\t" $CIS_3_3 "\t" $CIS_3_4 "\t" $CIS_3_5 "\t" $RPA_1_1 "\t" $RPA_1_2 "\t" $RPA_1_3 "\t" $RPA_1_4 "\t" $RPA_1_5 "\t" $RPA_3_1 "\t" $RPA_3_2 "\t" $RPA_3_3 "\t" $RPA_3_4 "\t" $RPA_3_5 "\t" $RPAx_1_1 "\t" $RPAx_1_2 "\t" $RPAx_1_3 "\t" $RPAx_1_4 "\t" $RPAx_1_5 "\t" $RPAx_3_1 "\t" $RPAx_3_2 "\t" $RPAx_3_3 "\t" $RPAx_3_4 "\t" $RPAx_3_5 "\t" $G0W0_1_1 "\t" $G0W0_1_2 "\t" $G0W0_1_3 "\t" $G0W0_1_4 "\t" $G0W0_1_5 "\t" $G0W0_3_1 "\t" $G0W0_3_2 "\t" $G0W0_3_3 "\t" $G0W0_3_4 "\t" $G0W0_3_5
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echo -e "\t" $EHF "\t" $EcMP2 "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3 "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3 "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3 "\t" $CIS_1_1 "\t" $CIS_1_2 "\t" $CIS_1_3 "\t" $CIS_1_4 "\t" $CIS_1_5 "\t" $CIS_3_1 "\t" $CIS_3_2 "\t" $CIS_3_3 "\t" $CIS_3_4 "\t" $CIS_3_5 "\t" $RPA_1_1 "\t" $RPA_1_2 "\t" $RPA_1_3 "\t" $RPA_1_4 "\t" $RPA_1_5 "\t" $RPA_3_1 "\t" $RPA_3_2 "\t" $RPA_3_3 "\t" $RPA_3_4 "\t" $RPA_3_5 "\t" $RPAx_1_1 "\t" $RPAx_1_2 "\t" $RPAx_1_3 "\t" $RPAx_1_4 "\t" $RPAx_1_5 "\t" $RPAx_3_1 "\t" $RPAx_3_2 "\t" $RPAx_3_3 "\t" $RPAx_3_4 "\t" $RPAx_3_5 "\t" $G0W0_1_1 "\t" $G0W0_1_2 "\t" $G0W0_1_3 "\t" $G0W0_1_4 "\t" $G0W0_1_5 "\t" $G0W0_3_1 "\t" $G0W0_3_2 "\t" $G0W0_3_3 "\t" $G0W0_3_4 "\t" $G0W0_3_5 "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3 "\t" $evGW_1_1 "\t" $evGW_1_2 "\t" $evGW_1_3 "\t" $evGW_1_4 "\t" $evGW_1_5 "\t" $evGW_3_1 "\t" $evGW_3_2 "\t" $evGW_3_3 "\t" $evGW_3_4 "\t" $evGW_3_5 "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3 "\t" $qsGW_1_1 "\t" $qsGW_1_2 "\t" $qsGW_1_3 "\t" $qsGW_1_4 "\t" $qsGW_1_5 "\t" $qsGW_3_1 "\t" $qsGW_3_2 "\t" $qsGW_3_3 "\t" $qsGW_3_4 "\t" $qsGW_3_5
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echo
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echo '*** DONE ***'
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echo
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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 4 0
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 1.7
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N 0. 0. 3.4
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2
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N 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 0.8996013233
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N 0.0000000000 0.0000000000 1.7992026466
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@ -1,5 +1,5 @@
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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64 0.0000001 T 5 2 1
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 5 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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64 0.00001 T 5 F F T F F F F 0.000
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256 0.00001 T 5 F F T F F F F 0.000
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# ACFDT: AC Kx XBS
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T F T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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echo " Be 0. 0. 0." >> examples/molecule.$MOL
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echo " Be 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 -2 | head -1`
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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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@ -3,7 +3,7 @@
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MOL="LiF"
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BASIS="cc-pvdz"
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R_START=1.5
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R_END=4.0
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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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#! /bin/bash
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MOL="N2"
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BASIS="cc-pvtz"
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BASIS="cc-pvqz"
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R_START=1.5
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R_END=3.5
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DR=0.1
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@ -169,7 +169,7 @@ program QuAcK
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!------------------------------------------------------------------------
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call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
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nS(:) = (nO(:) - nC(:))*nV(:)
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nS(:) = (nO(:) - nC(:))*(nV(:) - nR(:))
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!------------------------------------------------------------------------
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! Read auxiliary basis set information
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