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--- howto:cdft [2018/01/09 16:30] – [Structure of input file] nholmber
+++ howto:cdft [2018/01/09 16:33] – [Example: Electronic coupling of Zn cation dimer] nholmber
@@ Line 405: / Line 405: @@
 The converged CDFT states are used as input for the mixed CDFT calculation. The calculation does not take long to run as a result. The mixed CDFT input file uses template files to keep the input tidy, as was discussed in the previous section. Find and study the corresponding section in the ''energy.bash'' script file to see how variables in the main mixed CDFT template ''energy_mixed.inp'' are initialized.
-A number of files are generated by the mixed CDFT calculation. The main output from the calculation can be found in file the ''Zn-5A-mixed-cdft.out''. The relevant part of the output is included below. The mixed CDFT analysis is printed after the header lines ''MIXED_CDFT|''. For each unique CDFT state permutation $\{i,j\}, i<j$, the constraint information is first summarized, the overlap and charge transfer energies are printed, and the calculated electronic coupling(s) (and possibly other quantities) are outputted. Here, both tested orthogonalization methods yield an electronic coupling of 5.67 mHa, in agreement with the [[doi>10.1063/1.4867077|5.49 mHa estimate ]] from the more expensive wavefunction based method CASSCF/MRCI+Q.
+A number of files are generated by the mixed CDFT calculation. The main output from the calculation can be found in the file ''Zn-5A-mixed-cdft.out''. The relevant part of the output is included below. The mixed CDFT analysis is printed after the header lines ''MIXED_CDFT|''. For each unique CDFT state permutation $\{i,j\}, i<j$, the constraint information is first summarized, the overlap and charge transfer energies are printed, and the calculated electronic coupling(s) (and possibly other quantities) are outputted. Here, both tested orthogonalization methods yield an electronic coupling of 5.67 mHa, in agreement with the [[doi>10.1063/1.4867077|5.49 mHa estimate ]] from the more expensive wavefunction based method CASSCF/MRCI+Q.
 <file>
@@ Line 443: / Line 443: @@
 </file>
-Other files created during the execution are related to the individual CDFT states. The ''*-r-1.out, *-r-2.out, ...'' files are the main output files for the CDFT simulations of the studied states. Because preconverged solutions were employed, these CDFT simulations terminate immediately after the first SCF step, and any matrices that are subsequently needed in the mixed CDFT analysis are stored in memory. In the input file, the full project name and CDFT state ID number were stored in the variable ''${NAME}'' on a per state basis. This variable was used to prepend the name of any other output files (e.g. the cdftLog files) that are created during the CDFT simulation of the individual CDFT states. The output files from different CDFT states are then straightforward to distinguish. The content of the additional files was discussed in a [[howto:cdft#zn_dimer_cation|previous section]].
+Other files created during the execution are related to the individual CDFT states. The ''*-r-1.out, *-r-2.out, ...'' files are the main output files for the CDFT simulations of the studied states. Because preconverged solutions were employed, these CDFT simulations terminate immediately after the first SCF step, and any matrices that are subsequently needed in the mixed CDFT analysis are stored in memory. In the input file, the full project name and CDFT state ID number were stored in the variable ''${NAME}'' on a per state basis. This variable was used to prepend the name of any other output files (e.g. the cdftLog files) that are created during the CDFT simulation of the individual CDFT states. The output files from different CDFT states are therefore straightforward to distinguish. The content of the additional files was discussed in a [[howto:cdft#zn_dimer_cation|previous section]].