摘要
本文叙述Texas梯度法从头计算程序的改编和移植工作,并运用移植后的程序对甲硝胺等分子的基态平衡几何构型实现了全优化计算.
This paper reports the principal works in thetransplantation process of Texas gradient ab initio program.The complete optimized calculations of the equilibrium geometrvfor methyl nitroamine in the ground electronic state have beenmade by using the transplanted Texas program.
