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Update README.md

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Pierre-Francois Loos 2025-04-14 21:46:28 +02:00 committed by GitHub
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@ -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: