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https://github.com/pfloos/quack
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spinorbital G0T0 OK
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parent
5ef788cbc9
commit
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@ -2,4 +2,4 @@
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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.
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H 0. 0. 3.051018991463
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H 0. 0. 3.099
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65
input/basis
65
input/basis
@ -1,30 +1,49 @@
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1 6
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1 9
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.4869000 1.0000000
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1 0.0280500 1.0000000
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S 1
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1 0.0086400 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.4317000 1.0000000
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1 0.0240300 1.0000000
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P 1
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1 0.0057900 1.0000000
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D 1
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1 2.2020000 1.0000000
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1 0.1239000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -2,15 +2,17 @@
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T F F
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# MP2 MP3 MP2-F12
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T F F
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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F F F F F F T
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# CCD CCSD CCSD(T)
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F F F
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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T F F F
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 5 5 0 0
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2 2 2 0 0
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# Znuc x y z
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Ne 0.0 0.0 0.0
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Li 0. 0. 0.
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H 0. 0. 3.099
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@ -1,3 +1,4 @@
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1
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2
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Ne 0.0000000000 0.0000000000 0.0000000000
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Li 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.6399202947
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65
input/weight
65
input/weight
@ -1,30 +1,49 @@
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1 6
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1 9
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.4869000 1.0000000
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1 0.0280500 1.0000000
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S 1
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1 0.0086400 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.4317000 1.0000000
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1 0.0240300 1.0000000
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P 1
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1 0.0057900 1.0000000
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D 1
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1 2.2020000 1.0000000
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1 0.1239000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -92,10 +92,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
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! Read CC methods
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4,answer5,answer6,answer7
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') doCCD = .true.
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if(answer2 == 'T') doCCSD = .true.
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if(answer3 == 'T') doCCSDT = .true.
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! Read weird CC methods
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4
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if(answer4 == 'T') do_drCCD = .true.
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if(answer5 == 'T') do_rCCD = .true.
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if(answer6 == 'T') do_lCCD = .true.
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