Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 85

restrictions on the symmetry

hello, this is an input example from Molcas 8.0 installation package, I am puzzled about numbers that below Inactive and ras2 keyword, is there someone know this? Thanks in advance!

* $ this file belongs to the Molcas repository $
*-------------------------------------------------------------------------------
* Molecule:H2O
* Basis:cc-pVDZ
* Symmetry: With symmetry
* Features tested: SEW,SCF,RASSCF,MOTRA,CC,ALASKA,Numerical_Gradient,SlapAf
* Responsible person: J.W. Krogh 060303
* Comments: Test of geometry optimization using numerical gradients and couple cluster
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
 The integrals Generated: Thu Feb 16 16:00:33 2006
Symmetry
X Y
Basis Set
H.cc-pVDZ.Dunning.4s1p.2s1p..
H1  0.0000000000  1.4182381156  1.5478261410
End of Basis Set
Basis Set
O.cc-pVDZ.Dunning.9s4p1d.3s2p1d.
O1  0.0000000000  0.0000000000  0.3976297181
End of Basis Set
End of Input
****************************************
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
****************************************
 &SCF &End
Title
 The SCF part
Charge
 0
End of Input
>>>>>>>>>  endif <<<<<<<<<<<<<<<<<<<<<<<<
****************************************
****************************************
 &RASSCF &End
Title
 The RAS/CAS part
LUMOrb
Spin
1
Symmetry
1
nActEl
0  0  0
Inactive
3   1   1   0
Ras2
0   0   0   0
CIROOT
1 1
1
THRS
1.0e-12, 1.0e-06, 1.0e-06
OUTOrbitals
Canonical
End of Input
****************************************
****************************************
 &MOTRA &End
Title
MOTRA input for subsequent CCSDT calculation
JOBIph
Frozen
1 0 0 0
End of Input
****************************************
 &CCSDT &End
Title
 The Coupled Cluster part
CCT
ADAPtations
1
Denominators
0
T3DEnominators
0
TRIPles
3
End of Input
****************************************
 &Alaska &End
Delta
0.005
End of Input
*-------------------------------------------------------------------------------
 &SLAPAF &END
Iterations
16
MaxStep
0.5
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
****************************************

Last edited by David (2019-11-07 08:04:21)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: restrictions on the symmetry

That's just a fancy way of running a RHF calculation: all orbitals are doubly occupied (5 in total) or empty. The CCSDT program requires a previous run of RASSCF with canonical orbitals as output. See https://molcas.gitlab.io/OpenMolcas/sph … ccsdt.html