Input: h2o_optmp2.com Output: h2o_optmp2.out
At the end of the output the following summary of results is printed.
RESULTS FOR BASIS=VTZ METHOD STATE S ENERGY DIPX DIPY DIPZ MP2(D) 1.1 0.0 -76.31865774 0.0 0.0 0.76152434 R / ANG = 0.95906396 THETA / DEGREE = 103.51638614
The next calculation optimizes the geometry at the MP2 level and subsequently performs MP4 and CCSD(T) calculations at the optimized geometry.
Input: h2o_optmp2_runccsdt.com Output: h2o_optmp2_runccsdt.out
At the end of the output the following summary of results is printed.
RESULTS FOR BASIS=VTZ METHOD STATE S ENERGY MP2(D) 1.1 0.0 -76.31865774 MP2 1.1 0.0 -76.31865774 MP3 1.1 0.0 -76.32273584 MP4(SDQ) 1.1 0.0 -76.32484084 MP4(SDTQ) 1.1 0.0 -76.33305159 MP2 1.1 0.0 -76.31865774 CCSD 1.1 0.0 -76.32454712 CCSD(T) 1.1 0.0 -76.33221602 CCSD[T] 1.1 0.0 -76.33240959
The MP2 energy appears repeatedly, since it is computed in the MP2, MP4, and CCSD(T) calculations.