Exam4 Example

Exam4 Example - _______ 2 NAME:

Info iconThis preview shows pages 1–2. Sign up to view the full content.

View Full Document Right Arrow Icon
NAME: ________________________________________________________________ Study the flow-chart about a Hartree-Fock SCF calculation; understand all the steps and memorize their sequence and their meaning. Then there will be several questions and several answers (more answers than questions) and you will be asked to match each question with a possible answer Example of possible questions: An integral equal to zero: _______ A Hartree-product many-electron wave function: _______ A generic 4-index integral ( μ ν | λσ ): _______ A HF/STO-3G calculation on H 2 O. By what factor will the number of two-electron integrals over primitive basis functions exceed the number of one-electron integrals over contracted functions?
Background image of page 1

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
Background image of page 2
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: _______ 2 NAME: ________________________________________________________________ C: 36 T: a 1 ( ) b 2 ( ) 1 r 12 a 1 ( ) b 2 ( ) d r 1 ( ) d r 2 ( ) D: 1s H a 1s H b where H a and H b are the two H atoms in water U: = 1 2 N where the various i are one-electron orbitals F: 3 2 W: 7 H: 3 4 Y: a 1 ( ) b 1 ( ) 1 r 12 a 2 ( ) b 2 ( ) d r 1 ( ) d r 2 ( ) K: 1 ( ) 1 ( ) 1 r 12 2 ( ) 2 ( ) d r 1 ( ) d r 2 ( ) BB: = 1 2 3 N where the various i are one-electron spin orbitals N: 2p x ,N 2p x ,N EE: 2p x ,N 2p z ,O where N and O are both on the x axis Q: 16 4 HH: r ( ) r ( ) d r...
View Full Document

Page1 / 2

Exam4 Example - _______ 2 NAME:

This preview shows document pages 1 - 2. Sign up to view the full document.

View Full Document Right Arrow Icon
Ask a homework question - tutors are online