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https://github.com/pfloos/quack
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add lib directory
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input/basis
60
input/basis
@ -1,29 +1,33 @@
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1 6
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S 8 1.00
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2940.0000000 0.0006800
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441.2000000 0.0052360
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100.5000000 0.0266060
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28.4300000 0.0999930
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9.1690000 0.2697020
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3.1960000 0.4514690
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1.1590000 0.2950740
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0.1811000 0.0125870
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S 8 1.00
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2940.0000000 -0.0001230
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441.2000000 -0.0009660
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100.5000000 -0.0048310
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28.4300000 -0.0193140
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9.1690000 -0.0532800
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3.1960000 -0.1207230
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1.1590000 -0.1334350
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0.1811000 0.5307670
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1 16
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S 1 1.00
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0.0589000 1.0000000
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P 3 1.00
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3.6190000 0.0291110
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0.7110000 0.1693650
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0.1951000 0.5134580
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P 1 1.00
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0.0601800 1.0000000
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D 1 1.00
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0.2380000 1.0000000
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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@ -1,14 +1,14 @@
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# RHF UHF MOM
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T F T
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T F F
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# MP2 MP3 MP2-F12
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F F F
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T F F
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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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T F
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# G0W0 evGW qsGW
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F F F
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T T F
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# MCMP2
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F
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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1 1 1 0 0
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# Znuc x y z
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Be 0.0 0.0 0.0
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X 0.0 0.0 0.0
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@ -90,7 +90,7 @@ program QuAcK
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! Spherium calculation?
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doSph = .false.
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doSph = .true.
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call cpu_time(start_QuAcK)
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