20.3.11 Saving the wavefunction



SAVE [,CIVEC=savecp] [,CONFIG=saveco] [,DENSITY=dumprec] [,NATORB=dumprec] [,FILES]

record name for save of wavefunction. If negative the wavefunction is saved after each iteration, else at the end of the job. In case of coupled cluster methods (CCSD, QCISD, BCCD), the wavefunction is saved in each iteration in any case.
record name for save of internal configurations and their maximum weight over all states for subsequent use as reference input (see SELECT card). If the record already exists, the record name is incremented by one until a new record is created.
if nonzero or FILES is specified, don't erase icfil and igfil (holding CI and residual vectors) at the end of the calculation.
Dump record for saving density matrix and natural orbitals. Only one dump record must be given. In any case the density matrix and the natural orbitals are saved. See also DM or NATORB cards.

molpro@molpro.net 2018-09-21