From 5e6e95b8871d18a2e0d959487f0d6bb5a9459e23 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 19 May 2021 14:50:25 +0200 Subject: [PATCH] update before antoine mess --- input/dft | 2 +- input/methods | 8 ++++---- input/options | 6 +++--- mol/h2.xyz | 2 +- mol/water.xyz | 4 ++-- 5 files changed, 11 insertions(+), 11 deletions(-) diff --git a/input/dft b/input/dft index 9523149..8059451 100644 --- a/input/dft +++ b/input/dft @@ -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 # Ensemble weights: wEns(1),...,wEns(nEns-1) - 0.1 0.0 + 0.5 0.0 # N-centered? F # Parameters for CC weight-dependent exchange functional diff --git a/input/methods b/input/methods index 549430d..71f9f1c 100644 --- a/input/methods +++ b/input/methods @@ -1,11 +1,11 @@ # RHF UHF KS MOM - F T F F + T F F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) - F F F F + T T T T # drCCD rCCD lCCD pCCD - F F F F + F F F T # CIS* CIS(D) CID CISD FCI F F F F F # RPA* RPAx* ppRPA @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* - T F F + F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index 2d89e1e..7bf0757 100644 --- a/input/options +++ b/input/options @@ -5,14 +5,14 @@ # CC: maxSCF thresh DIIS n_diis 64 0.00001 T 5 # 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 256 0.00001 T 5 T 0.0 3 # 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 # ACFDT: AC Kx XBS - T T T + F T T # BSE: BSE dBSE dTDA evDyn - T T T F + F F T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/mol/h2.xyz b/mol/h2.xyz index 6a4e902..82998e1 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0.0 0.0 0.0 -H 0.0 0.0 0.7 +H 0.0 0.0 100. diff --git a/mol/water.xyz b/mol/water.xyz index c768808..aca599c 100644 --- a/mol/water.xyz +++ b/mol/water.xyz @@ -1,5 +1,5 @@ 3 -Water,^1A_1,CC3,aug-cc-pVTZ + O 0.00000000 0.00000000 -0.06990256 H 0.00000000 0.75753241 0.51843495 -H 0.00000000 -0.75753241 0.51843495 \ No newline at end of file +H 0.00000000 -0.75753241 0.51843495