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Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 3:15:04 PM PDT - Mon, Oct 29th 2012 |
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The EOMCCSD excitation energies are printed before printing the amplitudes.
Usually it looks like:
EOM-CCSD right-hand side iterations
--------------------------------------------------------------
Residuum Omega / hartree Omega / eV Cpu Wall
--------------------------------------------------------------
Iteration 1 using 1 trial vectors
0.3441834723226 0.4960382793046 13.49789 0.0 0.0
Iteration 2 using 2 trial vectors
0.0569282647087 0.4422999231339 12.03560 0.0 0.0
..... iterations
Iteration 7 using 7 trial vectors
0.0000000000000 0.4406555021952 11.99085 0.0 0.0
--------------------------------------------------------------
Iterations converged
largest EOMCCSD amplitudes: R1 and R2
Singles contributions
6a (alpha) --- 5a (alpha) -0.9481694324
Doubles contributions
6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1062858495
6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1323331866
7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1323331866
7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1062858495
The 0.4406555021952 11.99085 numbers from the last iteration give the EOMCCSD excitation energies in a.u. and in eV.
Best,
Karol
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