Grad

Grad is used to calculate analytic gradients.

General keywords

Nrootgrad

Root number of MCSCF/MRCI for gradient calculation. Default: 1.

Double

• This keyword is used only when users want to optimize Conical Intersection.

FNAC

• This keyword is used to set Nonadiabatic coupling (NAC) of which two states are calculated.

For example :

FNAC

2 3 ! NAC of second and third states are calculated.

maxiter

• maximum iteration number for solving CPMCHF equation. Default: 500.

mxiter

• maximum iteration number for update vector in solving CPMCHF equation. Default: 50.

IntCre

• This keyword can change memory for AOINT saving. maxint=int(maxint*intcre). Default maxint is 268435456.

Ishell

• This keyword can change memory for AO based DM2. Default is 4 and set shell number is at least one.

CUTCPMC

• threshold for convergence of CPMCHF equation. Default: 1.d-6.

Printgrad

Controls amount of gradient printing. Default: 0: minimal output.

> 3: print 1-e contributions from S, T, and V.

>99: print all.