Full CI Shavitt Graphs

In the Graphically Contracted Function Configuration Interaction (GCF-CI) method (previously denoted as a nonlinear expansion form for electronic wave functions), the wave function is a linear combination of GCFs, and each GCF is a linear combination of all the Configuration State Functions (CSFs). The CSF coefficients that define each GCF are nonlinear functions of the arc factors associated with the underlying Shavitt graph. This formulation is based on spin eigenfunctions using the Graphical Unitary Group Approach (GUGA). See JPCA, Vol. 113, 12741-12747 (2009) and references therein for the general methodology and for details most relevant to these web pages. For the latest developments see JCP, Vol. 141, 064105 (2014) and JCP, Vol. 141, 064106 (2014) .

These graphs require a Scalable Vector Graphics (SVG) enabled browser. As of 2018 native support for SVG exists in all modern web browsers. These graphs have the nodes labeled with the Paldus (a,b,c) triples, which is unconventional.

Spin Orbit Themed

2 in 2

• Two Electron Singlet in Two Orbitals
• Two Electron Triplet in Two Orbitals
• Spin Orbit Two Electrons in Two Orbitals
• Two Electron Singlet in Two Orbitals with Symbolic Arc Factors
• Two Electron Triplet in Two Orbitals with Symbolic Arc Factors
• Spin Orbit Two Electrons in Two Orbitals with Symbolic Arc Factors

  3 in 3

• Three Electron Doublet in Three Orbitals
• Three Electron Quartet in Three Orbitals
• Spin Orbit Three Electrons in Three Orbitals

  4 in 4 - See also IJQC, Vol 107, 3191-3202 (2007)

• Four Electron Singlet in Four Orbitals
• Four Electron Triplet in Four Orbitals
• Four Electron Quintet in Four Orbitals
• Spin Orbit Four Electrons in Four Orbitals

Methylene Tutorial

CH2 1a1^2ecp 2a1^2 1b2^2 3a1^1 1b1^1 3B1 Ground State MOs

• Six Electrons in Four Orbitals 3A1 State
• Six Electrons in Four Orbitals 3B1 State
• Six Electrons in 26 Orbitals 3B1 State

Misc. in ascending dictionary order

• 0,2,2
• 0,3,1
• 0,3,1so
• 1,0,1
• 1,0,2so
• 1,0,3so
• 1,0,6so
• 1,1,1
• 1,1,2
• 1,1,4
• 1,2,0
• 1,2,1
• 1,2,1so
• 1,2,2
• 2,0,1
• 2,0,2
• 2,1,2
• 2,2,2
• 3,0,3so
• 3,1,2
• 3,1,2so
• 5,1,3so
• x,x,x
• x,x,x

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