Based on crystal surface observation from AFM, the growth mechanism of L-valinium fumarate (LVF) crystal is in agreement with continuous growth mode. It is suggested that the microcrystals and pits may lead to the formation of inclusion macrodefects during growth. In addition, quantum chemical computations based on density functional theory (DFT) have been performed on LVF. The optimized molecular geometry, natural bond orbital analysis, Mulliken's net charges and frontier molecular orbital analysis have been calculated. The linear polarizability and first hyperpolarizability have also been computed.