Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
Pages: 1
Is there a way to get the required wfn files out of the molden file without having to convert them via module 100/2? When I do first convert molden --> wfn, the new wfn files generate the Fukui indices but not the quantities related to IP and EA. I suppose I could use the energies of the radicals minus the energy for the neutral atom for the vertical IP and EA.
Thank you, Sir, for the information.
Dear Sir,
I tried the suggestion above using the following coordinates for the aldehyde. However, I still cannot obtain the spin densities for the cation. Thank you for the help.
Sincerely,
Bernard
15
aldehyde
C 0.88400 -0.50500 0.00000
C 1.18400 0.87700 0.00000
C -0.45200 -0.92600 0.00000
C 0.12900 1.79700 0.00000
C -1.17800 1.36800 0.00000
C -1.46600 0.00300 0.00000
O 2.43400 1.33000 0.00000
H 0.36900 2.84800 0.00000
C 1.95800 -1.47900 0.00200
H -0.67400 -1.98200 -0.00000
H -1.98600 2.08300 -0.00000
Cl -3.11600 -0.51700 -0.00000
H 3.05100 0.55900 0.00000
O 3.14400 -1.20500 0.00100
H 1.62800 -2.53200 -0.00000
Dear Sir,
Thank you very much for the reply.
Bernard
Hi Dr. Lu,
I was trying to calculate the Parr functions for an aldehyde at the GFN2-xTB level. From the geometry of the neutral molecule, I did single-point calculations of the cation/anion radical and generated molden files. I submitted these files to Multiwfn > Population Analysis > Mulliken. I did get the spin population for the N+1 below
Population of atoms:
Atom Alpha pop. Beta pop. Spin pop. Atomic charge
1(C ) 2.09026 2.00568 0.08457 -0.09594
2(C ) 1.97617 1.89595 0.08023 0.12788
: ....
but obtained a different one for N-1 that looks like the following
Population of atoms:
Atom 1(C ) Population: 3.99823433 Net charge: 0.00176567
Atom 2(C ) Population: 3.78793229 Net charge: 0.21206771
: .....
which is appears to to be similar in form for the neutral molecule
Population of atoms:
Atom 1(C ) Population: 4.05190053 Net charge: -0.05190053
Atom 2(C ) Population: 3.83075642 Net charge: 0.16924358
: .....
Am I doing something different?
Thank you.
Bernard
Pages: 1