首页 | 本学科首页   官方微博 | 高级检索  
     


Automatic geometry optimization for molecules with d orbitals. I. General analytic formulas for derivatives of slater orbitals
Authors:S. Beran  Z. Slanina  D. C. Zidarov
Abstract:General analytic formulas for derivatives of real Slater orbitals with respect to the Cartesian coordinates x and y have been derived. The application of this result to molecular geometry optimization or to the construction of a force constant matrix is briefly discussed.
Keywords:
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号