کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418334 | 1506989 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications](/preview/png/5418334.png)
چکیده انگلیسی
Fock space (FS) multi-reference (MR) coupled-cluster (CC) has been established to be state-of-the-art method for energies of open-shell radicals, ionized, electron attached states and excited states. Due to the multi-root nature of the method, the linear response of MRCC, however, is non-trivial. Constrained variation approach (CVA) makes it plausible to calculate response of the MRCC method efficiently. However, the approach is used for only one root of the problem at a time. In the present article, we make first implementation of the approach and present test results of dipole moments of small radicals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 768, Issues 1â3, 31 August 2006, Pages 91-96
Journal: Journal of Molecular Structure: THEOCHEM - Volume 768, Issues 1â3, 31 August 2006, Pages 91-96
نویسندگان
Prashant Uday Manohar, Nayana Vaval, Sourav Pal,