From e6799bdc32d11b2827681c5b1f59907bde543dfb Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Wed, 3 Jul 2024 16:46:18 +0200 Subject: [PATCH] restore default files --- input/methods.default | 22 ++++++++++++++++++++++ input/options.default | 18 ++++++++++++++++++ 2 files changed, 40 insertions(+) create mode 100644 input/methods.default create mode 100644 input/options.default diff --git a/input/methods.default b/input/methods.default new file mode 100644 index 0000000..685092a --- /dev/null +++ b/input/methods.default @@ -0,0 +1,22 @@ +# RHF UHF GHF ROHF + F F F F +# MP2 MP3 + F F +# CCD pCCD DCD CCSD CCSD(T) + F F F F F +# drCCD rCCD crCCD lCCD + F F F F +# CIS CIS(D) CID CISD FCI + F F F F F +# phRPA phRPAx crRPA ppRPA + F F F F +# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3 + F F F F F F +# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW + F F F F F F +# G0T0pp evGTpp qsGTpp ufG0T0pp + F F F F +# G0T0eh evGTeh qsGTeh + F F F +# Rtest Utest Gtest + F F F diff --git a/input/options.default b/input/options.default new file mode 100644 index 0000000..8a86013 --- /dev/null +++ b/input/options.default @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS guess mix shift stab search + 256 0.00001 5 1 0.0 0.0 F F +# MP: reg + F +# CC: maxSCF thresh DIIS + 64 0.00001 5 +# spin: TDA singlet triplet + F T T +# GF: maxSCF thresh DIIS lin eta renorm reg + 256 0.00001 5 F 0.0 0 F +# GW: maxSCF thresh DIIS lin eta TDA_W reg + 256 0.00001 5 F 0.0 F F +# GT: maxSCF thresh DIIS lin eta TDA_T reg + 256 0.00001 5 F 0.0 F F +# ACFDT: AC Kx XBS + F F T +# BSE: phBSE phBSE2 ppBSE dBSE dTDA + F F F F T