Computational Chemistry

Resources for computational chemistry exercises.

Wave function Spartan'16 User manual (pdf)

PDB to Spartan Instructions

Introduction to Computational Methods (pdf)

Worksheets/Exercises:

Introduction to Spartan Worksheet (pdf) (solutions)

Spartan files to accompany Spartan Worksheet: Hartree-Fock calculations employing 321G basis set.

• carbon dioxide (CO2)

• boron trifluoride (BF3)

• carbon tetrachloride (CCl4)

• phorphorous pentachloride (PCl5)

• sulfur hexafluoride (SF6), and sulfur hexafluoride employing DFT calculation (SF6/DFT)

Computational Exercises 1A & 1B: Methods (pdf) (solutions)

Spartan files to accompany Computational Excercises 1 & 2

• CE1A ethane (DFT) (HF/3-21G) (HF/6-31G*) (HF/6-311+G**) (MM/MMFF) (semi/PM3)

• CE1A fluoromethane (DFT) (HF/3-21G) (HF/6-31G*) (HF/6-311+G**) (MM/MMFF) (semi/PM3)

• CE1A fluorine (DFT) (HF/3-21G) (HF/6-31G*) (HF/6-311+G**) (MM/MMFF) (semi/PM3)

• CE1B ethane (DFT) (HF/6-311+G**) 

• CE1B ethylene (DFT) (HF/6-311+G**) 

• CE1B acetylene (DFT) (HF/6-311+G**) 

• CE1 Blank Excel Sheet (excel)

Computational Exercise 2: Vibrational Analyses for sulfur hexafluoride (pdf) (solution) and methane (pdf) (solution)

Spartan files to accompany Vibrational Analyses for SF6 and CH4

• SF6  (DFT_vibrations)

• CH4 (DFT-vibrations)

Computational Exercises 3 & 4: Simple Bonding  (pdf) (solutions)

Spartan files to accompany Computational Exercises 3 & 4

• CE3 cyanide (HF/6-31G)

• CE3 methyleneimine (HF/6-31G)

• CE3 hydrogen cyanide (HF/6-31G*)

• CE4 dinitrogen (HF/6-31G*)

• CE4 dioxygen (HF/6-31G*)

• CE4 carbon monoxide (HF/6-31G*)

• CE4 NO+ (HF/6-31G*)

• CE4 cyanide anion (HF/6-31G*)

Computational Exercise 5: Projection Operator PtCl4 dianion (pdf) (solutions)

Spartan files to accompany Computational Excercises 5

• CE5 PtCl4 dianion (DFT)

Computational Exercise 6: Diborane MO (pdf) (solutions)

Spartan files to accompany Computational Excercises 6

• CE6 diborane (DFT)

Computational Exercise 7:  Electrostatic Potentials of Acids (pdf) (solutions)

Spartan files to accompany Computational Excercises 7

• CE7a  nitric, sulfuric, acetic acids and ethanol  (DFT)

• CE7b  14 carboxylic acids  (DFT)

• CE7b   Blank Excel Sheet (excel)

Computational Exercise 8:  Nitroxyl (pdf) (solutions)

Spartan files to accompany Computational Excercises 8

• CE8  singlet nitroxyl anion, NO-  (DFT)

• CE8  triplet nitroxyl anion, NO-  (DFT)

• CE8  singlet nitroxyl, HNO  (DFT)

• CE8  singlet NOH  (DFT)

Computational Exercise 9:  BF3NH3 Adduct (pdf) (solutions)

Spartan files to accompany Computational Excercises 9

• CE9  BF3, NH3, & F3B-NH3  (DFT)

Computational Exercise 10:  Acetylene-Bromine  Adduct (pdf) (solutions)

Spartan files to accompany Computational Excercises 10

• CE10  C2H2, Br2, H2C2-Br2 adduct  (DFT)

• Chem. Phys. Lett. article (pdf)

Computational Exercise 11:  TiH6 dianion MOs (pdf) (solutions)

Spartan files to accompany Computational Excercises 11

• CE11  TiH6 dianion (DFT)

• CE11  Ti(IV) energies (DFT)

• Journal of Chemical Physics article (pdf)

Computational Exercise 12:  TiF6 dianion MOs (pdf) (solutions)

Spartan files to accompany Computational Excercises 12

• CE12  TiF6 dianion (DFT)

• CE12  TiF6 dianion blank orbitals excel sheet (excel)

Computational Exercise 13:  Benzene stacks (pdf) (solutions)

Spartan files to accompany Computational Excercises 13

• CE13  benzene electrostatic map (DFT)

• CE13  benzene crystal from CCDB (DFT)

Computational Exercise 14:  Transition Metal Carbonyls IR analyses (pdf) (solutions)

Spartan files to accompany Computational Excercises 14

• CE14  Cr(CO)6  (DFT)

• CE14  Ti(CO)6 dianion (DFT)

• CE14 TM Carbonyls blank excel sheet (excel)

Computational Exercise 15:  Zeise's Anion (pdf) (solutions)

Spartan files to accompany Computational Excercises 15

• CE15  Zeise's Anion (DFT)

• CE15 Crystal structure article (pdf)

• CE15 Molecule of the Month: Zeise's salt (pdf)

• CE15 Seyferth's Zeise's salt (pdf)

Computational Exercise 16:  LFT Strong Field/Weak Field Ligands (pdf) (solutions)

Spartan files to accompany Computational Excercises 16

• CE16  CoF6 trianion (DFT)

• CE16  Co(CN)6 trianion (DFT)

• CE16 TM MOs blank excel sheet (excel)