https://www.selleckchem.com/products/ijmjd6.html
In this study, divide-and-conquer (DC) based density-functional tight-binding (DFT and time-dependent density-functional tight-binding (TD-DFT methods were developed using long-range correction (LC), which resolved the underestimation of energy gaps between the highest occupied molecular orbital and lowest unoccupied molecular orbital. We implemented the LC term by the entrywise product for the effective utilization of the math kernel library. Test calculations of formaldehyde in explicit water molecules demonstrate the efficiency of
Like
Comment
Share
