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Energy refinement calculation (ReEnergy)

Energy refinement calculation (ReEnergy)

The ReEnergy calculation automatically perform single-point energy calculations at all structures that are read from previous results. An input file for formaldehyde is:

%infile=yyy
ReEnergy/CCSD(T)/aug-cc-pVTZ
 
0 1
C         -0.000000000711          0.000000000452         -0.533622543616
O          0.000000000233          0.000000000201          0.679217381431
H          0.000000000239          0.942015259527         -1.124391918573
H          0.000000000239         -0.942015260180         -1.124391919242
 

All results for yyy.com should exist in the working directory. The initial geometry has no meaning (though necessary to read information of atoms), and all structures are read from the outputs of yyy.com.

Results of single-point calculations are added to each structure data below the line Results of Energy Refinement Calculations as follows:

List of Equilibrium Structures
 
# Geometry of EQ 0, SYMMETRY = C2v
C         -0.000000000006          0.000000000039         -0.534656356092
O          0.000000000003         -0.000000000004          0.677825423735
H          0.000000000002          0.946918882193         -1.123179033811
H          0.000000000002         -0.946918882228         -1.123179033833
Energy    = -114.411104864438
Spin(**2) =    0.000000000000
ZPVE      =    0.026610552464
Normal mode eigenvalues : nmode = 6
  0.053632974   0.059321405   0.087390141   0.120044413   0.325206009
  0.341971262
Results of Energy Refinement Calculations
Energy    = -114.342773846952
Spin(**2) =    0.000000000000
 
# Geometry of EQ 2, SYMMETRY = Cs
C          0.040811425930         -0.234944679110         -1.019992043572

The other data except for the two lines below Results of Energy Refinement Calculations are just copied from the previous outputs of yyy.com. Similarly, the lines for Energy and Spin are added below each structure data following the line Results of Energy Refinement Calculations, also in xxx_TS_list.log, xxx_DC_list.log, and xxx_PT_list.log.

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Updated At:Feb. 13, 2018, 6:17 p.m.

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