MOLPRO

20 THE CI PROGRAM 155
20.3.3 Projected excited state calculations
PROJECT,record,nprojc;
Initiate or continue a projected excited state calculation, with information stored on record. If
nprojc> 0, the internal CI vectors of nprojc previous calculations are used to make a projection
operator. If nprojc= −1, this calculation is forced to be the first, i.e. ground state, with no
projection. If nprojc= 0, then if record does not exist, the effect is the same as nprojc= −1;
otherwise nprojc is recovered from the dump in record. Thus for the start up calculation, it is
best to use project,record,-1; for the following excited calculations, use project,record;
At the end of the calculation, the wavefunction is saved, and the information in the dump record
updated. The project card also sets the tranh option, so by default, transition hamiltonian
matrices are calculated.
For example, to do successive calculations for three states, use
ci;...;project,3000.3,-1;
ci;...;project,3000.3;
ci;...;project,3000.3;
20.3.4 Transition matrix element options
TRANH,option;
If option> −1, this forces calculation of transition hamiltonian matrix elements in a TRANS or
PROJECT calculation. If option< 1, this forces calculation of one electron transition properties.
20.3.5 Convergence thresholds
ACCU,istate,energy,coeff ;
Convergence thresholds for state istate. The actual thresholds for the energy and the CI coefficients
are 10**(-energy) and 10**-(coeff ). If this card is not present, the thresholds for all states
are the default values or those specified on the THRESH card.
20.3.6 Level shifts
SHIFT,shiftp,shifts,shifti;
Denominator shifts for pairs, singles, and internals, respectively.
20.3.7 Maximum number of iterations
MAXITER,maxit,maxiti;
maxit:
maxiti:
maximum number of macroiterations;
maximum number of microiterations (internal CI).