manual   quickstart   instguide   update   basis

Next: 43.7.2 Guess for structure Up: 43.7 Specifying a guess Previous: 43.7 Specifying a guess   Contents   Index   PDF

43.7.1 Orbital guess

ORB,i, c$_1$, c$_2$,...c$_{mact}$;

Specifies a starting guess for valence bond orbital number $i$. The guess is specified in terms of the $mact$ active MOs defining the CASSCF wavefunction. (Note that the definition of these MOs will depend on how the CI vector was dumped - i.e. which of the SAVE, NATORB, CANONICAL, or LOCALI directives was used (see section 19.5.5). Use of one of the three latter keywords is recommended.) 2017-12-16