Next: 33.7.2 Guess for structure Up: 33.7 Specifying a guess Previous: 33.7 Specifying a guess

33.7.1 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 17.5.4). Use of one of the three latter keywords is recommended.)


molpro@molpro.net
Feb 26, 2003