CHEM 672 Advanced Quantum Chemistry

Doug Doren

Email: doren@UDel.edu

Phone: 302-831-1070

Class Meetings

Office Hours

TuTh 2:00 - 3:15

TuTh 2:00 - 3:30, or by appointment

236 Allison Hall

178 Brown Lab

 

 

Syllabus

 

 

Useful Links

      Gaussian, Inc.   

 

      NIST Webbook

 

      PNL Basis Set Exchange

 

 

Meeting 18 

 

Meeting 17  Problems

 

Meeting 16   Problems

 

Meeting 15   Problems

 

Meeting 14   Problems

 

Meeting 13   Problems

 

Meeting 12   Problems       RHF/UHF for H2       TS searches    

 

                        Updated XH­n results

 

Meeting 11   Problems

 

Meeting 10   Problems    SN2 Dynamics Tutorial   Simulations

 

Meeting 9     Hybrids       Water Orbital Analysis 

 

Meeting 8     Problems    HF/6-31G(d,p) results    

Meeting 7     Problems

Meeting 6     Notes    Problems    

Meeting 5     Notes    Problems     6-31G Basis Set Discussion

Meeting 4     Notes    Problems

Meeting 3     Notes    Problems

Meeting 2     Notes    Problems

Meeting 1     Notes   Slides   Problems