`{ci;...;save,`*record1.file*`}`
`...
{ci;...;save,`

In all-electron calculations, one proceeds with the calculation of SO integrals

`lsint`

(For ECP calculation, this is not needed.)

Generating and processing of SO matrices is done with

`{ci;hlsmat,`*keyword3,record1.file,..,recordn.file*`}`

where *keyword3* is `ls` or `ecp` for all-electron or ECP calculations,
respectively. If `ls` is given (recommended), epcs will be used for all atoms that hold ecps, and
and all-electron treatment for the remaining atoms. If `ecp` is given, spin-orbit
only includes the contributions of the ecps. Alternatively, one can also use `AFLS` (same as or `AMFI`)
or `ALS`. `ALS` means that a one-center approximation is used for the excited configurations, but
a full LS calculation is done in the internal configuration space. With `AFLS|AMFI` the once-center
approximation is also used for the internal space.

An example input with ECPs is

***,Br geometry={br} basis=vtz-pp {rhf;wf,sym=5} {multi;wf,sym=2;wf,sym=3;wf,sym=5} !2P states, state averaged {ci;wf,sym=2;save,5101.2} !2Px state {ci;wf,sym=3;save,5102.2} !2Py state {ci;wf,sym=5;save,5103.2} !2Pz state {ci;hlsmat,ls,5101.2,5102.2,5103.2} !compute and diagonalize SO matrix

The corresponding input for an all-electron calculation is

***,Br dkroll=1 geometry={br} basis=vtz-dk {rhf;wf,sym=5} {multi;wf,sym=2;wf,sym=3;wf,sym=5} !2P states, state averaged {lsint} !Compute spin-orbit 2-electron integrals {ci;wf,sym=2;save,6101.2} !2Px state {ci;wf,sym=3;save,6102.2} !2Py state {ci;wf,sym=5;save,6103.2} !2Pz state {ci;hlsmat,ls,6101.2,6102.2,6103.2} !compute and diagonalize SO matrix

manual quickstart instguide update basis

molpro@molpro.net 2018-05-19