Re: [Jmol-users] Natural Bond Orbital Display Issues

[Robert H. <ha...@st...>]

Meaning, what we need are these:



>
> *    // .31 AO basis  *
> *    // .46 (labels)*
>

What you do is load one of these:

    // .32 PNAO no beta coef
    // .33 NAO no beta coef ; adds orbital types
    // .34 PNHO alpha+beta
    // .35 NHO alpha+beta
    // .36 PNBO alpha+beta
    // .37 NBO alpha+extra+beta+extra
    // .38 PNLMO alpha+beta
    // .39 NLMO alpha+extra+beta+extra
    // .40 MO alpha+beta
    // .41 NO alpha+beta
    // .44 PRNBO alpha+beta
    // .45 RNBO alpha+beta

And it will automatically access the .31 and .46 files when you then issue
the NBO command. Or you can load the .31 file and then use

NBO TYPE NLMO

or similar command, then

NBO 10

Bob