<<TableOfContents: execution failed [list index out of range] (see also the log)>>
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.