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Update README.md
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README.md
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README.md
@ -54,9 +54,60 @@ options:
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Set a working directory to run the calculation.
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-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
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extension
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'''
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```
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The two most important files are:
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- the file `$QUACK_ROOT/input/methods` that gathers the methods you want to use.
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- the file `$QUACK_ROOT/input/options` that gathers the different options associated these methods.
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These files look like this
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```
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QuAcK 💩 % cat input/methods
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# RHF UHF KS MOM
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T F F F
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# MP2* MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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# * unrestricted version available
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```
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and
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```
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QuAcK 💩 % cat input/options
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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512 0.0000001 T 5 1 1 F 0.0 F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T F T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
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256 0.00001 T 5 T 0.0 F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.1 F F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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T T T F F F
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```
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For example, if you want to run a calculation on water using the cc-pvdz basis set:
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```
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QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
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'''
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```
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