Molecular Info

This section captures molecule additional information not captured on previous section.

Table 4. Molecular Info - Main fields

FieldSourceDescriptionSample value
Spin polarization <scalar dictRef="a:spinPolarization"> Variable found inside logfile module (last instance is captured)0
MultiplicityDepends on spin polarization If spin polarization exists, multiplicity = spinpolarization + 1, otherwise multiplicity = 11
Charge <scalar dictRef="a:charge"> Variable found inside logfile module (last instance is captured)0
Solvation <module cmlx:templateRef="solvation"> Solvation parameters
Division Level for Surface Triangles (NDIV) 	5 	
Final Division Level for Triangles (NFDIV) 	1 	
Radius of the Solvent (RSOL) 	1.4 	Å
Minimum Radius for new sphere (RMINSOLV) 	0.5 	Å
Overlapping Factor (OFAC) 	0.8 	
Dielectric Constant (EPSL) 	78.4 	
COSMO equation is solved iteratively- 	conjugate-gradient 	
Maximun of Iterations for Charges (NCIX) 	1000.0 	
Criterion for Charge convergence (CCNV) 	1.0E-10 	
Geometry-dependent empirical factor 	0.0 	                                    


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