diff --git a/input/methods b/input/methods index 63c03d4..c48703f 100644 --- a/input/methods +++ b/input/methods @@ -11,9 +11,9 @@ # RPA RPAx ppRPA F F F # G0F2 evGF2 G0F3 evGF3 - F F F F + T F F F # G0W0 evGW qsGW - T F F + F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index 74d21c1..add4505 100644 --- a/input/options +++ b/input/options @@ -5,11 +5,11 @@ # CC: maxSCF thresh DIIS n_diis 64 0.0000001 T 5 # spin: singlet triplet TDA - T T T -# GF: maxSCF thresh DIIS n_diis lin eta renorm - 256 0.00001 T 5 T 0.00367493 3 -# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 - 256 0.00001 T 5 T 0.00367493 F F F F F + T T F +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.0 F F T F F # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn