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1 Introduction
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GAMESS-UK part12
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GAMESS-UK part12
Contents
1 Introduction
2 Single Point SCF Calculation
3 Sequence of Calculations on Water
4 SCF Calculations on Cubane, Nitrobenzene and Trinitrotoluene
5 STO-3G Calculations on Na
7
Mg
+
6 Extended Basis Set Calculations of Na
7
Mg
+
7 ECP calculations of Na
7
Mg
+
8 Graphical analysis of nickel tetracarbonyl
9 Two-Pair GVB Calculation on 1-imino-2,4-pentadiene
10 Direct-SCF Calculations
11 HCN/HNC Transition State Location
12 HSiP/HPSi Transition State Location
12.1 Numerical Force Constants
12.2 Analytic Force Constants
13 Use of Bond-centred Functions
14 SCF Analytic Force Constants for Ethylene
15 MP2 Analytic Force Constants for Ethylene
16 MP2 Polarisability for Ethylene
17 Direct-MP2 Calculation of Pyridine
18 CASSCF Geometry Optimisations
19 CASSCF + 2nd-order CI Calculations on BeO
20 MCSCF + 2nd-order CI Calculations on BeO
21 Table-CI calculations on the Ammonia Cation
22 ECP, CASSCF and Direct-CI Calculations on NiCCH
2
23 Table-CI Calculations of the Electronic Spectra of Pyridine
24 Full-CI calculations
