RULES OF ELECTRON GROUND STATE CONFIGURATION
O ORBITALS FILL IN ORDER OF INCREASING ENERGY, LOW TO HIGH
0 EACH ORBITAL CAN HOLD UP TO TWO ELECTRONS
0 WHEN ORBITALS OF EQUIVALENT ENERGY ARE AVAILABLE, ONE
ELECTRON IS ADDED TO EACH EQUIVALENT ORBITAL BEFORE
10.675 LECTURE 7
RICK RAJTER
1. Today
Meaning of HF Eigenvalues (Koopmans Thereom).
Restricted HF (Roothan Equations).
Basis Sets
Orthoganalization
SCF procedure
2. Error Evaluation
Reminder, a s are positive, r s are negative.
= true energy approximatio
10.675 LECTURE 9
RICK RAJTER
1. Today
Finish basis sets
zeta basis set
BSSE
explanation of test of basis sets
correlation (CI and MP)
2. Basis Sets
n+1/2
r
ao
)
Zeta = ( (2n)!]1/2 )rn1 e
Yln (, )
[(2
Zetas CCPV*Z, AUCCCPV*Z
AUG diuse functions
* variable.
The images in this solutions file were made with VMD/NAMD/BioCoRE/JMV/other software support.
VMD/NAMD/BioCoRE/JMV/ is developed with NIH support by the Theoretical and Computational Biophysics group at the
Beckman Institute, University of Illinois at Urb
FILTRATION THEORY
Poiseulles Law
1 dV
P
=
A dt
( R m + Rc )
Filtration Rate
Broth
Viscosity
Cake Resistance
Rm =
W
A
Specific Cake Resistance
= ' P
S
Resistance to Flow
V=filtrate volume
A=Filter area
t=Time
P=Pressure Driving Force
=Broth viscosity
W=M