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Using the SOS model, in the alpha output file (average linear polarizability) to convert the values to esu just multiply by 1.4819E-25 and in the case of gamma by 5.03670E-40.
Is this information correct?
Which command to use to calculate gamma?
I used the following input to calculate the SOS:
#p td=(nstates=150,root=1) IOp(9/40=5) scrf=(iefpcm, solvent=dmso) Int
=UltraFine scf=(xqc,maxcycle=5000) cam-b3lyp/6-311+G(d) polar=gamma PO
P=CHELPG density=current NoSymm
but in the calculation multiwfn is using the following information:
e.g. C: \ lovelive \ sunshine \ yosoro.out
Hint: If pressing ENTER button directly, the file with identical name as input file but with .out or .log suffix will be loaded
This file is recognized as a Gaussian output file
There are 1050 excited states, loading basic information ...
Loading configuration coefficients ...
Summary of excited states:
Is it okay to use 1050?
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