Hi,
I am trying to do triplet state optimization of water molecule and then calculate ZFS on it.
I think there might be problem regarding symmetry specification as I have wrote in .dal file as:
*SCF INPUT
.DOUBLY OCCUPIED
3 0 1 0
.SINGLY OCCUPIED
1 1 0 0
I am not sure if this is the correct way to specify symmetry in triplet state. I could not find any clue in the manual.
I am attaching the corresponding files.
Can anybody help me out?
Triplet optimization of water and calculation of ZFS on it

 Posts: 11
 Joined: 01 Apr 2015, 03:56
 First name(s): sharmistha
 Last name(s): das
 Affiliation: student
 Country: India
Triplet optimization of water and calculation of ZFS on it
 Attachments

 h2ozfsdft_1.out
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 h2ozfsdft_1.mol
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 h2ozfsdft_1.dal
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 Posts: 545
 Joined: 15 Oct 2013, 05:37
 First name(s): Peter
 Middle name(s): Robert
 Last name(s): Taylor
 Affiliation: Tianjin University
 Country: China
Re: Triplet optimization of water and calculation of ZFS on
I should have perhaps been more clear when I talked about symmetry, although this is discussed in considerable detail in the manual, and also on a "sticky" posting at the top of the forum. But your problem now is that if you tell Dalton you have C_{2v} symmetry, you must (a) ensure that your geometry input can generate this symmetry, and (b) input only atoms that are unique within this point group.
So for H_{2}O (and your choice of X and Y for the generators is indeed the conventional one) you should put the O on the zaxis, and one H at a point that has coordinates
where the actual coordinates will be determined by your starting geometry. The program will then automatically generate the second hydrogen at the point
Your current input causes the program to generate three hydrogen atoms (I think this is pretty obvious from the output!) because you have put a hydrogen on the zaxis, and then a second hydrogen off it, and the symmetry generates another hydrogen as a result. Only specify symmetrydistinct atoms when you invoke symmetry directly, and those unique atoms should be positioned according to the symmetry you specify.
Further, run your .OPTIMIZE calculation (and perhaps run a vibrational analysis at the end to verify you have a minimum), and then once you have your optimized geometry, run your response calculation for ZFS.
Best regards
Pete
P.S. If you want the ^{3}B_{1} state of H_{2}O, then your specification looks correct to me.
So for H_{2}O (and your choice of X and Y for the generators is indeed the conventional one) you should put the O on the zaxis, and one H at a point that has coordinates
Code: Select all
x.xxx 0.0 z.zzz
Code: Select all
x.xxx 0.0 z.zzz
Further, run your .OPTIMIZE calculation (and perhaps run a vibrational analysis at the end to verify you have a minimum), and then once you have your optimized geometry, run your response calculation for ZFS.
Best regards
Pete
P.S. If you want the ^{3}B_{1} state of H_{2}O, then your specification looks correct to me.
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