Search found 5 matches

by woozino
18 Nov 2020, 13:41
Forum: Running Dalton
Topic: About Orbital reordering
Replies: 6
Views: 1133

Re: About Orbital reordering

Dear Hans Jorgen

Thank you for explaining to me. It helped me a lot.

Best,
Jin
by woozino
18 Nov 2020, 13:40
Forum: Running Dalton
Topic: About Orbital reordering
Replies: 6
Views: 1133

Re: About Orbital reordering

Dear Pete,

Thank you so much for explaining this to me. I understand how to use it.
Actually, i'm trying to calculate benzene without symmetry (C1) using CASSCF(6,6) only with pi orbitals.
You probably know that I need to reorder the ordering to use only pi orbitals.

Thank you again,
Jin
by woozino
18 Nov 2020, 01:55
Forum: Running Dalton
Topic: About Orbital reordering
Replies: 6
Views: 1133

Re: About Orbital reordering

Dear Pete,

I appreciate for your reply. Now I have one more question about symmetry.

For example, in case of Cs symmetry, if i want to exchange 5th orbital and 7th orbital of A symmetry, 'and' 3rd orbital and 5th orbital of A' symmetry, can you explain how to specify in input?

Best regards
Jin
by woozino
13 Nov 2020, 09:00
Forum: Running Dalton
Topic: About Orbital reordering
Replies: 6
Views: 1133

About Orbital reordering

Dear all,

I am trying to reorder the orbitals in C1 symmetry.

For example, I want to exchange 5th orbital and 7th orbital in C1 symmetry.

In manual, I couldn't understand how to use the '.reorder' option.

Can anyone explain more details of reorder option?

Thanks in advance.
by woozino
19 Aug 2020, 03:57
Forum: Running Dalton
Topic: How to calculate excited state nuclear shielding tensor?
Replies: 1
Views: 780

How to calculate excited state nuclear shielding tensor?

Hello everyone,

I am a new to Dalton.
I've seen some manuscript which calculate excited state nuclear shielding tensor (actually NICS value) using Dalton package.

I want to calculate nuclear shielding tensor of S1 excited state from CASSCF(2,2) wavefunction.
Anyone can help me?

Thanks in advance.