PDDG method:
New parameter sets, called PDDG/MNDO and PDDG/PM3 have been added:
PDDG/MNDO parameters are available for: H, C, N, O, F, Cl, Br, I.
PDDG/PM3 parameters are available for: H, C, N, O, F, Si, P, S, Cl, Br, I.
(Controlled) GDIIS method (and combining other optimization):
Two new optimization routines using GDIIS method have been added. One of them is EF optimization with GDIIS and the other is BFGS optimization with GDIIS. These GDIIS methods have three variation:
Error vectors to construct GDIIS matrix is set gradients.
Error vectors to construct GDIIS matrix is set steps.
The elements of GDIIS matrix is set by gradients and steps.
New tolerance for optimization:
New tolerance for optimizaiton has been added. Baker's conditions are used in default EF tolerance and “SCFCRT” is set 1.d-8 in SCF calculation. If one wants to use previous version tolerance, use keyword “OLDTOL”.
(p)FON method:
The fractional occupation number method and pseudo-FON method have been added. These methods can be used for the purpose of fast SCF convergence especially for the transition metal complexes.