MOLPRO

20 THE CI PROGRAM 161
CI=0:
CI=1:
CS:
CPS=0:
CPS=1:
GPP=0:
GPP=1:
GPS=0:
GPS=1:
GSP=1:
GPI=0:
GPI=1:
GPI=2:
GIP=0:
GIP=1:
GSS=0:
GSS=1:
GSI=0:
GSI=1:
GIS=0:
GIS=1:
GII:
DPQ:
EPQ:
HPQ:
DPI:
DSS:
DSI:
LOG:
CC=0:
CC=1:
DEN=1:
DEN=2:
DEN=3:
DEN=4:
GAM=1:
GAM=2:
GAM=3:
PAIRS=0:
print convergence information for internal CI
print internal CI coefficients and external expansion coefficients
as CP for singles
print paging information for CICPS
print matrices CPS in MO basis
print paging information for CIGPQ
print matrices GP at exit of CIGPQ
print paging information for CIGPS
print vectors GS at exit CIGPS
print matrices GP at exit CIGPS
print paging information for CIGPI
print total GP in orthogonal basis
print matrices GP and TP
print paging information for CIGIP
print GI at exit CIGIP
print paging information for CIGSS
print vectors GS at exit CIGSS
print paging information for CIGSI
print GS at exit CIGSI
print paging information for CIGIS
print GI at exit CIGIS
print intermediate information in internal CI
print coupling coefficients α(P,Q)
print coupling coefficients β(P,Q)
print coupling coefficients γ(P,Q)
print coupling coefficients for pair-internal interactions
not yet used
not yet used
At end of each iteration, write summary to log file. Delete at
end of job if LOG=0
print address lists for coupling coefficients
print coupling coefficients
print internal first order density
print internal second order density
print internal third order density
print first, second and third order densities
print first order transition densities
print second order transition densities
print first and second order transition densities
print list of non redundant pairs