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https://github.com/pfloos/quack
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update before antoine mess
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@ -28,7 +28,7 @@
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.1 0.0
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0.5 0.0
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# N-centered?
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# N-centered?
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F
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F
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# Parameters for CC weight-dependent exchange functional
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# Parameters for CC weight-dependent exchange functional
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@ -1,11 +1,11 @@
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# RHF UHF KS MOM
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# RHF UHF KS MOM
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F T F F
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T F F F
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# MP2* MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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F F F
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# CCD DCD CCSD CCSD(T)
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# CCD DCD CCSD CCSD(T)
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F F F F
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T T T T
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# drCCD rCCD lCCD pCCD
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# drCCD rCCD lCCD pCCD
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F F F F
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F F F T
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# CIS* CIS(D) CID CISD FCI
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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F F F F F
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# RPA* RPAx* ppRPA
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# RPA* RPAx* ppRPA
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW*
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# G0W0* evGW* qsGW*
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T F F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -5,14 +5,14 @@
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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T T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.0000001 T 5 T 0.0 F F F F F
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256 0.0000001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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T T T
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F T T
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# BSE: BSE dBSE dTDA evDyn
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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F F T 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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@ -1,4 +1,4 @@
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2
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.0
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H 0.0 0.0 0.7
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H 0.0 0.0 100.
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@ -1,5 +1,5 @@
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3
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3
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Water,^1A_1,CC3,aug-cc-pVTZ
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O 0.00000000 0.00000000 -0.06990256
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O 0.00000000 0.00000000 -0.06990256
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H 0.00000000 0.75753241 0.51843495
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H 0.00000000 0.75753241 0.51843495
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H 0.00000000 -0.75753241 0.51843495
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H 0.00000000 -0.75753241 0.51843495
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