Constrained density matrix study of simple basis sets for helium

1973 ◽  
Vol 58 (6) ◽  
pp. 2388-2392 ◽  
Author(s):  
George A. Henderson ◽  
Michael A. Lee
Keyword(s):  
Density Matrix ◽  
Basis Sets ◽  
Simple Basis

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2) ◽  
pp. 87 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Björn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2-3) ◽  
pp. 87-114 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Bj�rn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

An Xα ab initio Calculation of the Charge and Spin-Density in Cs3Mo(NCS)6 Crystals Compared With Experiment

1990 ◽  
Vol 43 (6) ◽  
pp. 1097 ◽  
Author(s):  
BN Figgis ◽  
PA Reynolds
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Ab Initio Calculation ◽  
Spin Transfer ◽  
Basis Sets ◽  
Simple Basis ◽  
Metal Ligand ◽  
Complex Ion

We have performed ab initio discrete variational Xα calculations on a Cs18[Mo(NCS)6]15+ cluster, with the external electric field appropriate for a Cs3Mo(NCS)6 crystal. The calculations show both σ and π bonding, and also the participation of diffuse molybdenum- centred orbitals . Compared with the charge density experiment these effects are qualitatively correct but are underestimated. We performed further calculations successively removing the external electric field and the 18 Cs+ neighbours . The effects on the calculated metal- ligand bonding in the complex ion are negligible. This is not in agreement with experiment, so that these calculations which invoke only electrostatic effects and orthogonality with neighbouring ions and which also use only simple basis sets are not adequate. Further calculations on the Cr(NCS)63- and W(NCS)63- ions show increasing covalence from chromium to tungsten as expected. The spin transfer to the ligand is calculated to triple, but charge transfer is almost constant.

New compact density matrix averaged ANO basis sets for relativistic calculations

2018 ◽  
Vol 149 (19) ◽  
pp. 194102 ◽  
Author(s):  
Per-Olof Widmark ◽  
J. Patrick Zobel ◽  
Victor P. Vysotskiy ◽  
Takashi Tsuchiya ◽  
Valera Veryazov
Keyword(s):  
Density Matrix ◽  
Basis Sets ◽  
Compact Density

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 92 (3) ◽  
pp. 149-181 ◽  
Author(s):  
Rosendo Pou-Amérigo ◽  
Manuela Merchán ◽  
Ignacio Nebot-Gil ◽  
Per-Olof Widmark ◽  
Björn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital
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