32.8.4 Restarting a calculation (START)

Local CCSD, DCSD or QCISD calculations can be restarted using


The record given must have been saved in a previous local calculation using the SAVE directive (otherwise this directive is ignored). If the START directive is given, the domain information as well as the amplitudes of the previous calculation are used for restart. It is possible, for instance, to start a local CCSD calculation with the amplitudes previously saved for a local QCISD calculation (but of course it is not possible to use a record saved for a non-local CCSD or QCISD calculation). If it is intended only to use the domain information but not the amplitudes for a restart, the START option on the command line or LOCAL directive must be used (cf. section 32.3).

molpro@molpro.net 2018-09-19