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14
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0009699625
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The QCISD(T) theory involves a quadratic configuration interaction calculation incorporating all single and double electron substitutions and a triples contribution to the calculated energy
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14 The QCISD(T) theory involves a quadratic configuration interaction calculation incorporating all single and double electron substitutions and a triples contribution to the calculated energy.
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16
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0009721141
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A local minimum on a potential energy surface is characterised by having all real vibrational frequencies and all positive eigenvalues in the hessian matrix while a transition state is characterised by having one imaginary vibrational frequency and one negative eigenvalue in the hessian matrix
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16 A local minimum on a potential energy surface is characterised by having all real vibrational frequencies and all positive eigenvalues in the hessian matrix while a transition state is characterised by having one imaginary vibrational frequency and one negative eigenvalue in the hessian matrix.
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