|
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. |
Description: