MOLPRO

41 ENERGY GRADIENTS 300
state2) and non-adiabatic coupling matrix elements (CPMCSCF,NACM,state1, state2). It is possible
to do several coupled-perturbed MCSCF calculations one after each other in the same
MCSCF. In this case FORCE would use the last solution by default. The information from the
CPMCSCF is passed to the FORCE program in a certain records (default 5101.1, 5102.1, . . . ). If
several CPMCSCF calculations are performed in the same MCSCF, several such records may be
present, and a particular one can be accessed in the FORCE program using the SAMC directive:
SAMC,record.
An alias for SAMC is CPMC. For compatibility with earlier versions one can also use
NACM,record
for non-adiabatic couplings or
DEMC,record
for difference gradients.
Example:
multi;
....
state,3
cpmcscf,nacm,1.1,2.1,save=5101.1 !do cpmcscf for coupling of states 1.1 - 2.
cpmcscf,nacm,1.1,3.1,save=5102.1 !do cpmcscf for coupling of states 1.1 - 3.
cpmcscf,nacm,2.1,3.1,save=5103.1 !do cpmcscf for coupling of states 2.1 - 3.
force;samc,5101.1; !compute NACME for states 1.1 - 2.1
force;samc,5102.1; !compute NACME for states 1.1 - 3.1
force;samc,5103.1; !compute NACME for states 2.1 - 3.1
See also test job lif − nacme.test.
41.1.7 Non-adiabatic coupling matrix elements (NACM)
see Section 41.1.6.
41.1.8 Difference gradients for SA-MCSCF (DEMC)
see Section 41.1.6.