Magnetizability of triplet state

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amd_maniac
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Magnetizability of triplet state

Post by amd_maniac » 02 Mar 2018, 17:47

Dear Dalton developers,

I've tried to calculate molecular magnetizability of CH2 (and some other molecules) in the triplet state, however, calculations end up with message:
ERROR reading MOTWOINT in NXTH2M
Is it possible to somehow circumvent this sort of issue?

My inputs are:

<*.mol>
BASIS
6-31G**
CH2 - triplet
Magnetizability
Atomtypes=2 Angstrom Nosymmetry
Charge=6.0 Atoms=1
C 0.000000 0.000000 0.110381
Charge=1.0 Atoms=2
H 0.000000 0.982622 -0.331142
H 0.000000 -0.982622 -0.331142

<*.dal>
**DALTON INPUT
.RUN ALL
**WAVE FUNCTIONS
.HF
*SCF INPUT
.DOUBLY OCCUPIED
3
.SINGLY OCCUPIED
2
**PROPERTIES
.MAGNET
**END OF DALTON INPUT

I also attach the output file.

Thank you!
Attachments
CH2_triplet_magnet.out
(35.75 KiB) Downloaded 200 times

reinholdt
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Re: Magnetizability of triplet state

Post by reinholdt » 03 Mar 2018, 17:45

I think a simple way to solve this is to turn to MCSCF, which for a minimal calculation could be done as:

Code: Select all

**DALTON INPUT 
.RUN PROPERTIES
**WAVE FUNCTIONS 
.MCSCF
*CONFIGURATION INPUT
.INACTIVE
1
.CAS SPACE
4
.ELECTRONS
6
.SPIN MULTIPLICITY
3
**PROPERTIES 
.MAGNET
**END OF DALTON INPUT 
This corresponds to the same situtation with three doubly occupied and to singly occupied.

hjaaj
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Re: Magnetizability of triplet state

Post by hjaaj » 03 Mar 2018, 21:58

Magnetizabilities are not implemented for open-shell SCF, but it is correct that you can run that calculation with the MCSCF code. The suggested input is, however, not completely correct. To get the same wave function as you specified in your input with MCSCF, you should use:

Code: Select all

**DALTON INPUT 
.RUN PROPERTIES
**WAVE FUNCTIONS 
.MCSCF
*CONFIGURATION INPUT
.INACTIVE
 3
.CAS SPACE
 2
.ELECTRONS
 2
.SPIN MULTIPLICITY
 3
**PROPERTIES 
.MAGNET
**END OF DALTON INPUT 

amd_maniac
Posts: 3
Joined: 02 Mar 2018, 17:06
First name(s): Šarūnas
Last name(s): Masys
Affiliation: Vilnius University
Country: Lithuania

Re: Magnetizability of triplet state

Post by amd_maniac » 07 Mar 2018, 01:11

Thank you for the answers :)

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