Molcas Forum

nesquik91

Member

Registered: 2016-04-14

Posts: 8

is this input enough for right calculation?

Dear users,

Because I'm very new to Molcas, I'm reproducing HF and DFT calculations of other program (G09, TURBOMOLE) to verify my input file of Molcas is right.

but while calculating uhf or dft, I've got some different result. So I wonder where my input file is wrong.

My input file is like below

&gateway
coord
3
angstrom
 Fe                0.000000    0.000000    0.000000
 N                 0.008325016    -1.706980282    0.00000000
 O                  -0.641661282    -2.688225717    0.00000000

basis=TZP
group=c1
xfield
4
1.09317712    0.00533147    0.28999374 -0.5 0 0 0
0.28999029    0.00141430   -1.09319012 -0.5 0 0 0
-1.09317712   -0.00533147   -0.28999374 -0.5 0 0 0
-0.28999029   -0.00141430    1.09319012 -0.5 0 0 0
&seward
&scf
ksdft=b3lyp5
uhf
zspin=1
charge=+2
&grid_it
dense
all; ascii

(TZP basis set is from EMSL basis set library.)

I gained -1398.5044250325 energy with Molcas while other programs give me -1394.59101189503 for b3lyp5 case.

While uhf, the molcas calculations were not converged within 400 iteration and I don't know is there any way to increase it more than 400 iter or have to change some thresholds......

Also, I calculated the # of electron from total density and spin density. (.grid file -> grid2cube -> cube file , and I coded to calculate the electron number)

Although other programs give 0.9999 like value for spin density integration, molcas result give some strange number.. (this is doublet case)

Could you give me some advice???

Thank you for the help

nesquik91

Member

Registered: 2016-04-14

Posts: 8

Re: is this input enough for right calculation?

I solved this problem. I guess grid2cube file was the problem..