BFGS | Broyden, Fletcher, Goldfarb, Shanno (BFGS) update [207,208,209,210]. This is the default for the geometry optimization. | ||
POWELL | Powell update [200]. This is the default for the transition state search. | ||
BERNY | Berny update from H.B. Schlegel [211]. | ||
DFP | Davidon, Fletcher, Powell update [212,213]. | ||
MSP | Murtagh-Sargent-Powell update [197]. | ||
SR1 | Symmetric rank-one update [214]. | ||
EXACT | No update is performed, the Hessian matrix is always calculated anew. | ||
VIB=Real | Scaling factor for the numerical step size during the calculation of second derivatives. Only valid in combination with the EXACT option. |