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CBC316 Expt 1 (Gaussian) Computational Lab Practical 0930 – 1530 hrs

CBC316 Expt 1 (Gaussian) Computational Lab Practical 0930 – 1530 hrs. Please use the computers at the front rows. TA Schedule. Administrative duties Gaussian pre-lab Gaussian lab session. Logging on to the PC. The power switch is behind the monitor; on the right side. Username: user

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CBC316 Expt 1 (Gaussian) Computational Lab Practical 0930 – 1530 hrs

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  1. CBC316 Expt 1 (Gaussian)Computational Lab Practical0930 – 1530 hrs Please use the computers at the front rows.

  2. TA Schedule • Administrative duties • Gaussian pre-lab • Gaussian lab session

  3. Logging on to the PC • The power switch is behind the monitor; on the right side. Username: user Password: user2009 • Start Vmware View Client • Server 155.69.57.94 • Uncheck “SSL”

  4. CBC316 Expt 1 (Gaussian) • Please do your pre-lab questions. • You will not be able to proceed with the experiment if you have not read through the manual, and done your pre-lab. • Google and Wikipedia are useful tools

  5. CBC316 Expt 1 (Gaussian) • Points to note: • Ensure you key in the input file correctly • Blank spaces and blank lines ARE important • Do not confuse ‘0’ (zero) with ‘O’ (big letter O); or ‘1’ (one) with ‘l’ (small letter l) • Integers and floating point numbers are differentie. ‘1’ is not equal to ‘1.0’

  6. CBC316 Expt 1 (Gaussian) • Points to note: • Section 4 part 2 (p16) • Take note of the 2 blank lines • Section 4 part 3 (p17) • Add the following lines before the Z-matrix #RHF 6-31G(d) IRC=(Maxpoints=42,Calcfc) SCF=Tight 0 1 Si X 1 1.0 ......

  7. CBC316 Expt 1 (Gaussian) • Points to note: • Section 4 part 2 (p16) • Take note of the 2 blank lines ...... A2=140.0 A3=14.0 0 1 Si X 1 1.0 H 1 R 2 A1 ......

  8. CBC316 Expt 1 (Gaussian) • Points to note: • Section 4 part 3 (p17) • Add the following lines before the Z-matrix #RHF 6-31G(d) IRC=(Maxpoints=42,Calcfc) SCF=Tight 0 1 Si X 1 1.0 H 1 r1 2 A0 ......

  9. CBC316 Expt 1 (Gaussian) • For section 4 part 1 (p15) • G03W is not linked to GaussView • Do as per Sections 1. eg. for SiH4 #RHF 6-31G(d) Opt SCF=Tight SiH4 geometry optimization 0 1 Si H 1 1.0 H 1 1.0 2 109.47 H 1 1.0 2 109.47 3 120.0 H 1 1.0 2 109.47 3 -120.0

  10. CBC316 Expt 1 (Gaussian) • For section 4 part 1 (p15) • G03W is not linked to GaussView • Do the following instead: • In Gaussview, click FILE  Create Molecule Group • Draw the molecule • Click CALCULATE and set the required parameters • Click RETAIN. • Click FILE  Save, and give a file name.

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