PTEROSOR/QuAcK
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update before antoine mess

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This commit is contained in:
Pierre-Francois Loos 2021-05-19 14:50:25 +02:00
parent 4cd96d2aa4
commit 5e6e95b887
5 changed files with 11 additions and 11 deletions
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2
input/dft
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@ -28,7 +28,7 @@
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 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
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 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
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.1 0.0 0.5 0.0
# N-centered? # N-centered?
F F
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional

8
input/methods
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@ -1,11 +1,11 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
F F F F T T T T
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F T
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
F F F F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

6
input/options
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@ -5,14 +5,14 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T T T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.0000001 T 5 T 0.0 F F F F F 256 0.0000001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
T T T F T T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F F F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 0.7 H 0.0 0.0 100.

2
mol/water.xyz
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@ -1,5 +1,5 @@
3 3
Water,^1A_1,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 -0.06990256 O 0.00000000 0.00000000 -0.06990256
H 0.00000000 0.75753241 0.51843495 H 0.00000000 0.75753241 0.51843495
H 0.00000000 -0.75753241 0.51843495 H 0.00000000 -0.75753241 0.51843495