diff --git a/README.md b/README.md index e7d57d3..d1ee136 100644 --- a/README.md +++ b/README.md @@ -87,7 +87,7 @@ These files look like this ``` QuAcK 💩 % cat input/methods # RHF UHF GHF ROHF HFB - T F F F F + F F F F F # MP2 MP3 F F # CCD pCCD DCD CCSD CCSD(T) @@ -107,7 +107,7 @@ QuAcK 💩 % cat input/methods # G0T0eh evGTeh qsGTeh F F F # Parquet - T + F # Rtest Utest Gtest F F F ``` @@ -115,7 +115,7 @@ and ``` QuAcK 💩 % cat input/options # HF: maxSCF thresh DIIS guess mix shift stab search - 256 0.0000001 5 1 0.0 0.0 F F + 256 0.00001 5 1 0.0 0.0 F F # MP: reg F # CC: maxSCF thresh DIIS @@ -135,7 +135,7 @@ QuAcK 💩 % cat input/options # HFB: temperature sigma chem_pot_HF restart_HFB 0.05 1.00 T F # Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b DIIS_1b DIIS_2b lin reg - T T 20 0.0001 3 0.0001 10 1 T 500.0 + T T 10 0.00001 10 0.00001 2 2 T 100.0 ``` For example, if you want to run a calculation on water using the cc-pvdz basis set: