scholarly journals Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

2019 ◽  
Vol 10 (18) ◽  
pp. 5507-5513 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Spin State ◽  
Field Method ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

2019 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Spin State ◽  
Computational Cost ◽  
Field Method ◽  
Basis Set ◽  
Strongly Correlated ◽  
Active Space ◽  
Embedding Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

<p>Quantitatively accurate calculations for spin state ordering in transition-metal complexes typically demand a robust multiconfigurational treatment. The poor scaling of such methods with increasing size makes them impractical for large, strongly correlated systems. Density matrix embedding theory (DMET) is a fragmentation approach that can be used to specifically address this challenge. The single-determinantal bath framework of DMET is applicable in many situations, but it has been shown to perform poorly for molecules characterized by strong correlation when a multiconfigurational self-consistent field solver is used. To ameliorate this problem, the localized active space self-consistent field (LASSCF) method was recently described. In this work, LASSCF is applied to predict spin state energetics in mono- and di-iron systems and we show that the model offers an accuracy equivalent to CASSCF but at a substantially lower computational cost. Performance as a function of basis set and active space is also examined.<br></p>

scholarly journals Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

2019 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Spin State ◽  
Computational Cost ◽  
Field Method ◽  
Basis Set ◽  
Strongly Correlated ◽  
Active Space ◽  
Embedding Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

<p>Quantitatively accurate calculations for spin state ordering in transition-metal complexes typically demand a robust multiconfigurational treatment. The poor scaling of such methods with increasing size makes them impractical for large, strongly correlated systems. Density matrix embedding theory (DMET) is a fragmentation approach that can be used to specifically address this challenge. The single-determinantal bath framework of DMET is applicable in many situations, but it has been shown to perform poorly for molecules characterized by strong correlation when a multiconfigurational self-consistent field solver is used. To ameliorate this problem, the localized active space self-consistent field (LASSCF) method was recently described. In this work, LASSCF is applied to predict spin state energetics in mono- and di-iron systems and we show that the model offers an accuracy equivalent to CASSCF but at a substantially lower computational cost. Performance as a function of basis set and active space is also examined.<br></p>

scholarly journals Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

2020 ◽  
Vol 16 (5) ◽  
pp. 3445-3445
Author(s):  
Andrew J. Jenkins ◽  
Hongbin Liu ◽  
Joseph M. Kasper ◽  
Michael J. Frisch ◽  
Xiaosong Li
Keyword(s):  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Two Component ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals A new efficient approach to the direct restricted active space self-consistent field method

2003 ◽  
Vol 119 (2) ◽  
pp. 713-728 ◽  
Author(s):  
Michael Klene ◽  
Michael A. Robb ◽  
Lluı́s Blancafort ◽  
Michael J. Frisch
Keyword(s):  
Field Method ◽  
Active Space ◽  
Efficient Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Variational Localized Active Space Self-Consistent Field Method

2020 ◽  
Vol 16 (8) ◽  
pp. 4923-4937 ◽  
Author(s):  
Matthew R. Hermes ◽  
Riddhish Pandharkar ◽  
Laura Gagliardi
Keyword(s):  
Field Method ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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