The following print options are mostly for testing purposes and for looking for the convergence problems.

`EOMPRINT`, `key1`=*value1*, `key2`=*value2*,...

where the following keywords `key` are possible:

`DAVIDSON`=*ipr*- Information about Davidson procedure:
*ipr=1*print results of each "small diagonalization"*ipr=2*also print warning information about complex eigenvalues*ipr=3*also print hamiltonian and overlap matrix in trial space. `DIAGONAL`=*ipr*- Information about configurations:
*ipr=1*print the lowest approximate diagonal elements of the transformed hamiltonian*ipr=2*print orbital labels of important configurations*ipr=3*print all approximate diagonal elements*ipr=4*also print the long form of above. `PSPACE`=*ipr*- Print information about the initial approximate hamiltonian:
*ipr=2*print the approximate hamiltonian used to find the first approximation. `HEFF`=*ipr*- Print information about effective Hamiltonian:
*ipr=2*print columns of effective hamiltonian and overlap matrix in each iteration `RESIDUUM`=*ipr*- Print information about residual vectors:
*ipr=-1*no print in iteration*ipr=0*print energy values + residuum norm (squared) for each iteration (default)*ipr=1*also print warning about complex eigenvalue, and a warning when no new vectors is added to the trial space due to the too small norm of the residuum vector.*ipr=2*also print how many vectors are left `LOCEOM`=*ipr**ipr=1*prints overlaps of sample and tested vectors in each iteration, if`FOLLOW`card is present. Increasing*ipr*switches on more and more printing, mostly related to the local EOM-CCSD method.`POPUL`=*ipr*- if
*ipr=1*, do a population analysis of the singles part of the rhs EOM-CCSD wave function. By default the Löwdin method is used. The Mulliken analysis can be forced by adding`MULLPRINT=1`to`EOM`card. Note that a more correct (but more expensive) approach is to calculate and analyse the EOM-CCSD density matrix, see section 25.1. `INTERMED`=*ipr*- Print intermediates dependent on ground state CCSD amplitudes:
*ipr=0*no print (default)*ipr=1*print newly created intermediates*ipr=2*also print more intermediates-related information

manual quickstart instguide update basis

molpro@molpro.net 2018-01-19