Sorry, but once again about SDCI

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Posted by Evgeniy on November 21, 2001 at 14:35:39:

Dear Sir,

Thanks a lot for your detail answers.
If I get You right there are certain "difficulties" to carry out single-reference
SDCI (what is rather surprisingly) using MRCI program. But somehow You did not mention
about LUCITA module. The User's Guide says that this module (in Molcas5) can
perform SDCI calculation. I tried to use LUCITA for solving my problem but I did not
succeed in runing LUCITA. May be there is some bug in it (You might know about it).

I get the following mesage from MOLUC:

...

Too many virtual orbitals per GAS.
I will allow myself to subdivide
automatically.

Too many virtual orbitals per GAS.
I will allow myself to subdivide
automatically.

And then I get the error mesage from LUCIA:

...

Error : Number of orbitals in irrep not consistent
with information from environment, IRREP,NMO,NMO_ENV
1 18 45
Error : Number of orbitals in irrep not consistent
with information from environment, IRREP,NMO,NMO_ENV
2 2 21
Error : Number of orbitals in irrep not consistent
with information from environment, IRREP,NMO,NMO_ENV
3 43 41
Problem with orbital dimensions
Problem with orbital dimensions


...

May be You could help me to understand why LUCITA does not work.

Here is my input:

****************************************************************************

&SEWARD &END
Title
Furan molecule
*Square
Symmetry
X Y

* OXYGEN (9s,4p,1d) -> [3s,2p,1d]
* OXYGEN Diffuse (1s,1p,1d)
Basis set
O..... / inline
8. 2
* S-type functions
10 4
11720.00000000
1759.00000000
400.80000000
113.70000000
37.03000000
13.27000000
5.02500000
1.01300000
0.30230000
0.07896000
0.00071000 -0.00016000 0.00000000 0.00000000
0.00547000 -0.00126300 0.00000000 0.00000000
0.02783700 -0.00626700 0.00000000 0.00000000
0.10480000 -0.02571600 0.00000000 0.00000000
0.28306200 -0.07092400 0.00000000 0.00000000
0.44871900 -0.16541100 0.00000000 0.00000000
0.27095200 -0.11695500 0.00000000 0.00000000
0.01545800 0.55736800 0.00000000 0.00000000
-0.00258500 0.57275900 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
* P-type functions
5 3
17.70000000
3.85400000
1.04600000
0.27530000
0.06856000
0.04301800 0.00000000 0.00000000
0.22891300 0.00000000 0.00000000
0.50872800 0.00000000 0.00000000
0.46053100 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
* D-type functions
2 2
1.18500000
0.33200000
1.00000000 0.00000000
0.00000000 1.00000000
*Cartesian d
*Spherical all
O 0.0000000000 0.0000000000 2.2071602694 Bohr
End of basis

* CARBON (9s,4p,1d) -> [3s,2p,1d]
* CARBON Diffuse (1s,1p,1d)
Basis set
C..... / inline
6. 2
* S-type functions
10 4
6665.00000000
1000.00000000
228.00000000
64.71000000
21.06000000
7.49500000
2.79700000
0.52150000
0.15960000
0.04690000
0.00069200 -0.00014600 0.00000000 0.00000000
0.00532900 -0.00115400 0.00000000 0.00000000
0.02707700 -0.00572500 0.00000000 0.00000000
0.10171800 -0.02331200 0.00000000 0.00000000
0.27474000 -0.06395500 0.00000000 0.00000000
0.44856400 -0.14998100 0.00000000 0.00000000
0.28507400 -0.12726200 0.00000000 0.00000000
0.01520400 0.54452900 0.00000000 0.00000000
-0.00319100 0.58049600 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
* P-type functions
5 3
9.43900000
2.00200000
0.54560000
0.15170000
0.04041000
0.03810900 0.00000000 0.00000000
0.20948000 0.00000000 0.00000000
0.50855700 0.00000000 0.00000000
0.46884200 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
* D-type functions
2 2
0.55000000
0.15100000
1.00000000 0.00000000
0.00000000 1.00000000
*Cartesian d
*Spherical all
C1 0.0000000000 2.0719031318 0.6688420572 Bohr
C2 0.0000000000 1.3572786831 -1.8341019033 Bohr
End of basis
* HYDROGEN (4s,1p) -> [2s,1p]
* HYDROGEN Diffuse (1s,1p)
Basis set
H....... / inline
1. 1
* S-type functions
4 2
13.01000000
1.96200000
0.44460000
0.12200000
0.01968500 0.00000000
0.13797700 0.00000000
0.47814800 0.00000000
0.50124000 1.00000000
* P-type functions
1 1
0.72700000
1.00000000 0.00000000
*Cartesian d
*Spherical all
H1 0.0000000000 3.8928128580 1.6186863688 Bohr
H2 0.0000000000 2.6229510093 -3.4557721494 Bohr
End of basis
End of input
&SCF &END
Title
Furan molecule
ITERations
50
Occupied
9 2 6 1
IVO
End of input
&MOTRA &END
Title
Furan molecule
Frozen
3 0 2 0
Delete
3 0 2 0
Lumorb
End of input
&LUCITA &END
Title
Furan molecule
Inwfunction
HF_SCF
CITP
SDCI
Multiplicity
1
Nroots
2
Ssymmetry
1
Size
Hug
Frmorb
3,0,2,0
Print
Med
End of input

************************************************************************************

Thank you in advance.


Best Regards,


Evgeniy.

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