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Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field
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10.1063/1.3499600
/content/aip/journal/jcp/133/17/10.1063/1.3499600
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3499600

Figures

Image of FIG. 1.
FIG. 1.

Illustration of the orbital spaces defined in Sec. II and orbital rotations for CASSCF orbital optimization.

Image of FIG. 2.
FIG. 2.

The basis set incompleteness of valence CASSCF energy for molecule. XZ stands for the aug-cc-pVXZ basis. (F) and (D) refer to the results with the zeroth-order Hamiltonian of Eqs. (11) and (12), respectively. The dashed line marks the equilibrium geometry .

Image of FIG. 3.
FIG. 3.

The basis set incompleteness of valence CASSCF energy for HF molecule. XZ stands for the aug-cc-pVXZ basis. (F) and (D) refer to the results with the zeroth-order Hamiltonian of Eqs. (11) and (12), respectively. The dashed line marks the equilibrium geometry .

Image of FIG. 4.
FIG. 4.

The basis set incompleteness of valence CASSCF energy for molecule. XZ stands for the aug-cc-pVXZ basis. (F) and (D) refer to the results with the zeroth-order Hamiltonian of Eqs. (11) and (12), respectively. and O–H bonds are stretched symmetrically. The dashed line denotes the equilibrium geometry .

Image of FIG. 5.
FIG. 5.

The basis set incompleteness of valence CASSCF energy for molecule. XZ stands for the aug-cc-pVXZ basis. (F) and (D) refer to the results with the zeroth-order Hamiltonian of Eqs. (11) and (12), respectively. The dashed line marks the equilibrium geometry .

Image of FIG. 6.
FIG. 6.

Convergence of the correction with respect to the maximum angular momentum of the basis functions kept in CABS. Zero is defined as the correction obtained with the full uncontracted cc-pV6Z basis set containing up to functions for H and functions for N, O, and F.

Tables

Generic image for table
Table I.

MAE and NPE of valence CASSCF energies with respect to their complete basis set limits, based on the data from the equilibrium geometry to the most stretched geometry (a bond distance of 10 Å for , HF, and , and 3 Å for the O–H bonds in ). For , the active space is (2e, 2o); for HF, it is (8e, 5o); for , it is (8e, 6o), , and O–H bonds are stretched symmetrically; for , it is (10e, 8o). XZ in the first column refers to the aug-cc-pVXZ basis set [“(F)” and “(D)” refer to the results with the zeroth-order Hamiltonian of Eqs. (11) and (12), respectively].

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/content/aip/journal/jcp/133/17/10.1063/1.3499600
2010-11-05
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3499600
10.1063/1.3499600
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