论文标题
使用包括原子轨道的量规和Cholesky分解的量规计算在CASSCF级别的NMR屏蔽计算
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
论文作者
论文摘要
我们介绍了使用量规的原子轨道和Cholesky分解的两电子积分来计算耦合扰动的完全活跃空间自洽场（CP-CASSCF）理论。 CP-CASSCF方程是使用直接算法求解的，其中磁Hessian矩阵矢量产物以单索引转换量表示。对具有大约1300个基础功能的系统的数值测试提供了有关我们实施的计算效率和局限性的信息。
We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed two-electron integrals. The CP-CASSCF equations are solved using a direct algorithm where the magnetic Hessian matrix-vector product is expressed in terms of one-index transformed quantities. Numerical tests on systems with up to about 1300 basis functions provide information regarding both the computational efficiency and limitations of our implementation.
