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https://github.com/pfloos/quack
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huckel guess
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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2 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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H 0. 0. -0.7
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H 0. 0. 0.
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H 0. 0. +0.7
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H 0. 0. 1.4
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@ -1,5 +1,5 @@
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# nAt nEl nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 14 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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7. 0. 0. 0.
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N 0. 0. 0.
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7. 0. 0. 2.704
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N 0. 0. 2.7
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65
input/basis
65
input/basis
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1 10
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1 3
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S 9 1.00
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S 3 1.00
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6863.0000000 0.0002360
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0.9910616896D+02 0.1543289673D+00
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1030.0000000 0.0018260
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0.1805231239D+02 0.5353281423D+00
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234.7000000 0.0094520
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0.4885660238D+01 0.4446345422D+00
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66.5600000 0.0379570
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S 3 1.00
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21.6900000 0.1199650
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0.3780455879D+01 -0.9996722919D-01
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7.7340000 0.2821620
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0.8784966449D+00 0.3995128261D+00
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2.9160000 0.4274040
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0.2857143744D+00 0.7001154689D+00
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1.1300000 0.2662780
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P 3 1.00
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0.1101000 -0.0072750
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0.3780455879D+01 0.1559162750D+00
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S 9 1.00
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0.8784966449D+00 0.6076837186D+00
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6863.0000000 -0.0000430
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0.2857143744D+00 0.3919573931D+00
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1030.0000000 -0.0003330
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2 3
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234.7000000 -0.0017360
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S 3 1.00
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66.5600000 -0.0070120
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0.9910616896D+02 0.1543289673D+00
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21.6900000 -0.0231260
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0.1805231239D+02 0.5353281423D+00
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7.7340000 -0.0581380
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0.4885660238D+01 0.4446345422D+00
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2.9160000 -0.1145560
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S 3 1.00
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1.1300000 -0.1359080
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0.3780455879D+01 -0.9996722919D-01
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0.1101000 0.5774410
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0.8784966449D+00 0.3995128261D+00
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S 1 1.00
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0.2857143744D+00 0.7001154689D+00
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0.2577000 1.0000000
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P 3 1.00
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S 1 1.00
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0.3780455879D+01 0.1559162750D+00
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0.0440900 1.0000000
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0.8784966449D+00 0.6076837186D+00
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P 3 1.00
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0.2857143744D+00 0.3919573931D+00
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7.4360000 0.0107360
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1.5770000 0.0628540
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0.4352000 0.2481800
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P 1 1.00
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0.1438000 1.0000000
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P 1 1.00
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0.0499400 1.0000000
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D 1 1.00
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0.3480000 1.0000000
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D 1 1.00
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0.1803000 1.0000000
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F 1 1.00
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0.3250000 1.0000000
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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Be 0.0 0.0 0.0
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N 0. 0. 0.
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N 0. 0. 2.7
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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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# 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 2 2 1
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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@ -9,6 +9,6 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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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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64 0.00001 T 10 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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64 0.00001 T 20 F F F F F F F
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64 0.00001 T 5 F F T F F F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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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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1000000 100000 10 0.3 10000 1234 T
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65
input/weight
65
input/weight
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1 10
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1 3
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S 9 1.00
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S 3 1.00
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6863.0000000 0.0002360
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0.9910616896D+02 0.1543289673D+00
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1030.0000000 0.0018260
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0.1805231239D+02 0.5353281423D+00
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234.7000000 0.0094520
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0.4885660238D+01 0.4446345422D+00
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66.5600000 0.0379570
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S 3 1.00
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21.6900000 0.1199650
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0.3780455879D+01 -0.9996722919D-01
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7.7340000 0.2821620
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0.8784966449D+00 0.3995128261D+00
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2.9160000 0.4274040
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0.2857143744D+00 0.7001154689D+00
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1.1300000 0.2662780
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P 3 1.00
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0.1101000 -0.0072750
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0.3780455879D+01 0.1559162750D+00
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S 9 1.00
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0.8784966449D+00 0.6076837186D+00
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6863.0000000 -0.0000430
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0.2857143744D+00 0.3919573931D+00
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1030.0000000 -0.0003330
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2 3
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234.7000000 -0.0017360
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S 3 1.00
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66.5600000 -0.0070120
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0.9910616896D+02 0.1543289673D+00
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21.6900000 -0.0231260
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0.1805231239D+02 0.5353281423D+00
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7.7340000 -0.0581380
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0.4885660238D+01 0.4446345422D+00
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2.9160000 -0.1145560
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S 3 1.00
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1.1300000 -0.1359080
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0.3780455879D+01 -0.9996722919D-01
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0.1101000 0.5774410
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0.8784966449D+00 0.3995128261D+00
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S 1 1.00
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0.2857143744D+00 0.7001154689D+00
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0.2577000 1.0000000
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P 3 1.00
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S 1 1.00
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0.3780455879D+01 0.1559162750D+00
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0.0440900 1.0000000
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0.8784966449D+00 0.6076837186D+00
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P 3 1.00
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0.2857143744D+00 0.3919573931D+00
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7.4360000 0.0107360
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1.5770000 0.0628540
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0.4352000 0.2481800
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P 1 1.00
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0.1438000 1.0000000
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P 1 1.00
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0.0499400 1.0000000
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D 1 1.00
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0.3480000 1.0000000
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D 1 1.00
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0.1803000 1.0000000
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F 1 1.00
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0.3250000 1.0000000
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@ -590,7 +590,7 @@ program QuAcK
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! Basis set correction
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! Basis set correction
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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doBas = .true.
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doBas = .false.
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if(doBas) then
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if(doBas) then
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@ -61,6 +61,8 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
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! Guess coefficients and eigenvalues
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! Guess coefficients and eigenvalues
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call mo_guess(nBas,Fp)
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if(guess_type == 1) then
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if(guess_type == 1) then
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Fp = matmul(transpose(X),matmul(Hc,X))
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Fp = matmul(transpose(X),matmul(Hc,X))
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