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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

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Calculating RESP charge for excited state by using Gaussian+Multiwfn

A Multiwfn user asked me how to calculate RESP charge for excited state by using Gaussian+Multiwfn, here I describe the easiest way:

Using below input file (H2CO.gjf) to carry out a excited state calculation by Gaussian via TDDFT (note that the "root" option is default to 1).

# B3LYP/def2SVP TD density pop=MK IOp(6/33=2,6/42=6) test 0 1 C 0.00000000 0.00000000 0.52887991 H 0.00000000 0.93775230 1.12379107 O 0.00000000 0.00000000 -0.67757652 H 0.00000000 -0.93775230 1.12379107

Boot up Multiwfn and input below commands:

H2CO.gjf
7 // Population analysis
18 // RESP module
8 // Will load ESP fitting points and ESP values from Gaussian output file
1 // Standard two-steps RESP fitting
H2CO.out // The Gaussian output file
Now the RESP charge for S1 state of H2CO is obtained, as shown below.

Center Charge 1(C ) -0.322094 2(H ) 0.196640 3(O ) -0.071185 4(H ) 0.196640 Sum of charges: 0.000000 RMSE: 0.004375 RRMSE: 0.344520

If RESP charge for e.g. S3 is needed, use "TD(nstates=5,root=2)" instead of TD in Gaussian input file.