Molcas Forum

liujie2022

Member

Registered: 2022-08-30

Posts: 12

No SONATTDENS.n.n files for keyword SONORB.

Dear molcas developers:

I have performed the calculation for the 397.input file to test the keyword SONORB. And I have add the &GRID_IT module in the input file. The input file is as folllows

&SEWARD  &END
cholesky
*oneonly
Basis set
Np.ano-rcc.Roos..8s7p5d3f1g.
Np1       0.000000000      0.000000000      0.000000000   angstrom
End of basis
Basis set
O.ano-rcc.Roos..3s2p1d.
O1        0.000000000      0.000000000     -1.700000000   angstrom
O2        0.000000000      0.000000000      1.700000000   angstrom
end of basis
End of input

&SCF &END
charge
3
PRORbitals
2 4. 2
*lumorb
&RASSCF &END
Spin
 2
Symmetry
 1
nActEl
 1 0 0
Inactive
53
Ras2
4
CIRoots
4 4  1
Iter
100 100
LumOrb
*JobIph
orbappear
compact
levshift
1.0
outorbitals
canonical
End of input

&RASSI &END
NrofJobIphs
1 4
 1 2 3 4
omega
SPIN
EPRG
1.0
MEES
PROPerties
3
'AngMom' 1
'AngMom' 2
'AngMom' 3
SONORB
2
1
2
SODIAG
2
1
2
end of input

&GRID_IT
All

In the output file, I have found the information for the section of SONATORB calculation as follows

 *****************************************
 * RUNNING SONATORB CODE *****************
 *****************************************


 CALCULATING NAT ORBITALS FOR SSTATE:                      1

 NATURAL ORBITALS FOR 01.01
 ORBITALS ARE WRITTEN ONTO FILE SONATTDENS.1
 NATURAL SPIN ORBITALS FOR  01.01.X
 ORBITALS ARE WRITTEN ONTO FILE SONATSDENS.X1
 NATURAL SPIN ORBITALS FOR  01.01.Y
 ORBITALS ARE WRITTEN ONTO FILE SONATSDENS.Y1
 NATURAL SPIN ORBITALS FOR  01.01.Z
 ORBITALS ARE WRITTEN ONTO FILE SONATSDENS.Z1

However, there is no SONATTDENS.n.n files in the working directory and scratch directory. Is there any other keywords to control the output file, or is there any configuration need to be done before running openmolcas? Would you please help me to address this problem?

Last edited by liujie2022 (2023-07-03 00:44:45)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: No SONATTDENS.n.n files for keyword SONORB.

SONATTDENS is the "generic" name, the actual name is $Project.SOOrb. You can find this in the file data/rassi.prgm. The match is more intuitive in other cases, like JOBIPH = $Project.JobIph

liujie2022

Member

Registered: 2022-08-30

Posts: 12

Re: No SONATTDENS.n.n files for keyword SONORB.

Thanks for your quik reply Dr. Ignacio. I have found the SOOrb* files.