<coord>生成一个二进制文件wfn.xtb，然后sTDA程序可以读取它，使用命令stda -xtb -e 10计算所有能量...
The extension of the parameter set for an ultra-fast electronic excitation spectra calculation is presented. The semiempirical theory based on a tight-binding approach, called extended tight-binding (xTB) in combination with the simplified Tamm-Dancoff approximation (sTDA) shows remarkable accuracy at...
subroutine readxtb(imethod,ncent,nmo,nbf,nprims,cc) use stdacommon implicit double precision (a-h,o-z) integer, intent( in ) :: imethod,ncent,nmo,nbf,nprims real*8, intent ( out ) :: cc(imethod*nbf*nmo) ! temporary variables integer ii,i,j,k,maxlen real*8 dum character*79...
百度试题 题目WB二抗稀释推荐溶液? A.5%牛奶B.3d水C.1xTBSTD.1xPBS相关知识点: 试题来源: 解析 C 反馈 收藏