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Update README.md

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Pierre-Francois Loos 2023-07-10 20:10:16 +02:00 committed by GitHub
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@ -54,9 +54,60 @@ options:
Set a working directory to run the calculation. Set a working directory to run the calculation.
-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz -x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
extension extension
''' ```
The two most important files are:
- the file `$QUACK_ROOT/input/methods` that gathers the methods you want to use.
- the file `$QUACK_ROOT/input/options` that gathers the different options associated these methods.
These files look like this
```
QuAcK 💩 % cat input/methods
# RHF UHF KS MOM
T 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
# RPA* RPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
# * unrestricted version available
```
and
```
QuAcK 💩 % cat input/options
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
512 0.0000001 T 5 1 1 F 0.0 F
# MP: reg
F
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T F T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
256 0.00001 T 5 T 0.0 F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.1 F F
# ACFDT: AC Kx XBS
F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
T T T F F F
```
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:
``` ```
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
''' ```