43.7.3 Read orbitals or structure coefficients

The READ keyword can take one of the following forms:

READ,ORB,iorb1[,TO,iorb2] [,AS,jorb1[,TO,jorb2]] [,FROM,record];

READ,STRUC,istruc1[,TO,istruc2] [,AS,jstruc1[,TO,jstruc2]] [,FROM,record];

READ,ALL [,FROM,record];

In this way a subset of orbitals and/or structure coefficients may be picked out from a previous calculation. Renumbering of orbitals or structures can be done using the “AS" construct as outlined above. If the VB wavefunction was previously saved in the AO basis, the orbitals will be projected onto the present active space (note that it is necessary to specify a record name for the molecular orbitals (orb in the START commmand) for this to be possible).

Default for record is the vb record name specified in keyword START (if applicable).

molpro@molpro.net 2018-11-14