Calculate doublet and quartet in sa-mcscf

[Ekisei Lee]

Hi Molpro community,

Is there a way to calculate doublet and quartet in sa-mcscf? I tried to set two wf card in multi but they appeared to show illegal ms2 value. 

Best,

Eki

[Alexander MITRUSHCHENKOV]

Hi, 

Normally should not create problems, unless you forced CSF space. Different spins are possible only with determinant-based code (which is the default), which means that no card forcing CSF space is present, like CONFIG, SELECT etc. If you still have problem, please post the input.

Best,

Alexander

------------------------------------------------------------

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Univ Gustave Eiffel
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov AT univ-eiffel.fr

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[Ekisei Lee]

{multi;

closed,1;

occ,12;

maxiter,40;

noextra;

pspace,0.75;

failsafe;

! config,csf;

wf,9,1,1;state,7;

wf,9,1,3;state,1;

This is part of input of multi

[Peter Knowles]

What can't be seen in this input fragment is whether you have an odd or an even number of electrons. It might waste less time if you simply post your whole input.

Peter

On 7 Aug 2025, at 12:10, Ekisei Lee <ekis...@gmail.com> wrote:

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Nid ebost mewnol o Brifysgol Caerdydd yw hwn - Cymerwch ofal wrth ateb/agor atodiadau neu ddolenni.

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[Ekisei Lee]

This is the whole input:

memory,1600,m

! geomtyp=XYZ

symmetry,nosym

angstrom

GTHRESH,ENERGY=1.d-6,GRADIENT=1.d-6,STEP=1.d-7

file,2,mcscf.wfu,new

gprint,civector

geometry={

  C

  H1, C, rCH1

  H2, C, rCH2, H1, aHCH

  H3, C, rCH3, H1, aHCH, H2, 180.0

}

rCH1 = 1.079

rCH2 = 1.079

rCH3 = 1.079

aHCH = 120.0   

BASIS={

C=cc-pvtz

H=cc-pvtz

s,C,0.026

p,C,0.023

}

if (orbital.ne.0) goto multi

{HF;

maxit,1000;

wf,9,1,1;wf,9,1,3;

}

{multi;

closed,1;

occ,12;

maxiter,40;

noextra;

! pspace,0.75;

failsafe;

! config,csf;

wf,9,1,1;state,7;

wf,9,1,3;state,1;

! wf,9,1,5;

! restrict,1,3,5.1,10.1

restrict,-2,0,6.1,7.1,8.1,9.1

! restrict,-2,0,10.1,11.1,12.1

! restrict,-4,0,10.1,11.1,12.1

! restrict,-6,0,10.1,11.1,12.1

! restrict,0,3,10.1,11.1,12.1

! restrict,-3,0,10.1,11.1,12.1

! restrict,-5,0,10.1,11.1,12.1

restrict,-2,0, 6.1,7.1,8.1,9.1

restrict,-2,0, 6.1,7.1,8.1,9.1

restrict,-2,0, 6.1,7.1,8.1,9.1

dynw,1;

save,2140.2

}

pop,mulliken;

put,molden,methyl.molden;

[peterso...@gmail.com]

The restrict directives turn on CONFIG, which is not compatible with averaging states of different spin. 

 

Regards,  -Kirk

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