We present an all-electron ab initio study of multiphoton ionization (MPI) of diatomic molecules in intense laser pulses using the example of N 2 , O 2 , and F 2 , and the theoretical approach of time-dependent densityfunctional theory with correct long-range potential. The results reveal the importance of the electronic structure and correlated multielectron responses in the ionization mechanism, and make evident inner valence electron contributions to the molecular MPI in strong laser fields. The single electron ionization of molecules in ultrashort intense laser fields is a key process leading to a number of strong-field phenomena, such as above-threshold ionization, multiphoton ionization and dissociation, high harmonic generation, Coulomb explosion, nonsequential multielectron ionization, etc. Thus a detailed understanding of the ionization mechanism is a prerequisite for the exploration of molecular physics in strong fields.The strong-field ionization of rare-gas atoms has been well studied by solving time-dependent Schrödinger equations with the single active electron (SAE) approximation [1][2][3]. In the tunneling regime [4], the Ammosov-DeloneKrainov (ADK) model [5] (based on SAE and other approximations) has also been used to study the single and sequential multielectron ionization of rare-gas atoms. In the ADK model, the response of an atom depends only upon the ionization potential (IP) of the outermost atomic orbital, and details of the electronic structure are not considered.Multiphoton ionization of molecules, however, is considerably more complicated and the understanding of its mechanisms remains unsettled. Earlier experimental studies [6][7][8] suggested that ionization rates of molecules are similar to noble gas atoms with similar IP, although more recent experiments have found exceptions [9][10][11][12]. The ionization is suppressed for O 2 , in comparison with Xe, while the ionization of N 2 and F 2 are comparable to their comparison atom Ar. Without an ab initio study of time-dependent dynamics of many-electron molecules, recent theoretical studies of molecular ionization behavior have relied upon approximate models such as the ADK [15] predicts that the interference between electrons emitted from the vicinity of two distinct ionic centers can lead to ionization suppression for molecules with antisymmetric electronic ground states. All three models correctly predict the suppressed ionization of O 2 , and the absence of suppression of N 2 . However, the ADK and KFR models also predict the ionization suppression of F 2 [13,15], which is in disagreement with recent experimental results [9][10][11][12].