LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-05-07 07:44:43 +02:00
Code Releases Activity

Update README.md

Browse Source
This commit is contained in:
Pierre-Francois Loos 2025-04-14 21:46:28 +02:00 committed by GitHub
parent acf65597ec
commit 500ad141f6
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
README.md
View File

@ -87,7 +87,7 @@ These files look like this
``` ```
QuAcK 💩 % cat input/methods QuAcK 💩 % cat input/methods
# RHF UHF GHF ROHF HFB # RHF UHF GHF ROHF HFB
T F F F F F F F F F
# MP2 MP3 # MP2 MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -107,7 +107,7 @@ QuAcK 💩 % cat input/methods
# G0T0eh evGTeh qsGTeh # G0T0eh evGTeh qsGTeh
F F F F F F
# Parquet # Parquet
T F
# Rtest Utest Gtest # Rtest Utest Gtest
F F F F F F
``` ```
@ -115,7 +115,7 @@ and
``` ```
QuAcK 💩 % cat input/options QuAcK 💩 % cat input/options
# HF: maxSCF thresh DIIS guess mix shift stab search # 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 # MP: reg
F F
# CC: maxSCF thresh DIIS # CC: maxSCF thresh DIIS
@ -135,7 +135,7 @@ QuAcK 💩 % cat input/options
# HFB: temperature sigma chem_pot_HF restart_HFB # HFB: temperature sigma chem_pot_HF restart_HFB
0.05 1.00 T F 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 # 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: For example, if you want to run a calculation on water using the cc-pvdz basis set: