[molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER

[Thomas Vent-Schmidt]

Hi

Thanks for answer. Here is the input file. I use the def2-TZVPP basis set. This is a 14,18 CAS, the 14,17 CAS works without any problems.

Thomas

****,C4H4
MEMORY,760,M
!file,1,auf2-rccsd.int    !allocate permanent integral file
!file,2,auf2-rccsd.wfu    !allocate permanent wave-function (dump) file
geomtyp=ZMAT;
geometry={Angstrom;
 c
c 1 cc2
c 2 cc3 1 90.0
c 1 cc3 2 90.0 3 0.00
h 1 hc5 2 hcc5 3 180.0
h 2 hc5 1 hcc5 4 180.0
h 3 hc5 4 hcc5 2 180.0
h 4 hc5 3 hcc5 1 180.0
endz
cc2=         1.56191143
cc3=        1.31484241
hc5=         1.06942724
hcc5=        134.92906248
}
basis={
!
! HYDROGEN       (7s,3p,2d,1f) -> [4s,3p,2d,1f]
! HYDROGEN       (7s,3p,2d,1f) -> [4s,3p,2d,1f]
s, H , 190.6916900, 28.6055320, 6.5095943, 1.8412455, 0.59853725, 0.21397624, 0.80316286E-01
c, 1.4, 0.70815167E-03, 0.54678827E-02, 0.27966605E-01, 0.10764538
, 5.5, 1
c, 6.6, 1
c, 7.7, 1
p, H , 2.29200000, 0.83800000, 0.29200000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1c, 2.2, 1
f, H , 1.39700000
c, 1.1, 1
! CARBON       (15s,8p,3d,2f,1g) -> [7s,4p,3d,2f,1g]
! CARBON       (15s,8p,3d,2f,1g) -> [7s,4p,3d,2f,1g]
s, C , 67025.0710290, 10039.9865380, 2284.9316911, 647.14122130, 211.09472335, 76.177643862, 29.633839163, 12.187785081, 53.026006299, 15.258502776, 5.2403957464, 2.2905022379, 0.69673283006, 0.27599337363, 0.10739884389
c, 1.8, 0.38736308501E-04, 0.30107917575E-03, 0.15787918095E-02, 0.66087087195E-02, 0.23367123250E-01, 0.70420716898E-01, 0.17360344953, 0.32292305648
c, 9.10, 0.74897404492E-01, 0.76136220983
c, 11.11, 1
c, 12.12, 1
c, 13.13, 1
c, 14.14, 1
c, 15.15, 1
p, C , 105.12555082, 24.884461066, 7.8637230826, 2.8407001835, 1.1227137335, 0.46050725555, 0.18937530913, 0.75983791611E-01
c, 1.5, 0.84647553844E-03, 0.66274038534E-02, 0.30120390419E-01, 0.99951435476E-01, 0.23826299282
c, 6.6, 1
c, 7.7, 1
c, 8.8, 1
d, C , 1.84800000, 0.64900000, 0.22800000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
f, C , 1.41900000, 0.48500000
c, 1.1, 1
c, 2.2, 1
g, C , 1.01100000
c, 1.1, 1
}
{rhf;
wf,28,1,0}
{CASSCF;
START,2100.2;
OCC,5,1,4,1,4,1,3,1;
CLOSED,3,0,2,0,2,0,1,0;
FROZEN,0;
WF,28,1,0;
}
{CASSCF;
START,2140.2;
OCC,6,2,4,2,5,1,4,1;
CLOSED,2,0,2,0,2,0,1,0;
FROZEN,0;
WF,28,1,0;
{Iterations;Do,Uncouple,1,to,2}
{Iterations;Dont,Internal,1,to,2}
ORBITAL,2140.2;
}
!{rCCSD(T)}
!{optg;}
{pop,c4h4_rhf_def2tzvpp_opt.pop;}
{put,molden,c4h4_def2tzvpp_d4h.molden;}
!{frequencies,sym=auto;}
!{put,molden,c4h4_ccsdt_augccpvtz-PP-FREQ.molden;}
---


d, H , 2.06200000, 0.66200000
c, 1.1, 1

-------- Original-Nachricht --------
> Datum: Tue, 27 Sep 2011 09:50:43 +0100 (BST)
> Von: lilianna bryjko <lbryjko at yahoo.com>
> An: Thomas Vent-Schmidt <vent-schmidt.thomas at gmx.de>
> Betreff: Re: [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER

> Hi,
> 
> Could you send me your input and basis set which do you use.
> 
> Best wishes,
> 
> 
> 
> 
> ________________________________
> From: Thomas Vent-Schmidt <vent-schmidt.thomas at gmx.de>
> To: molpro-user at molpro.net
> Sent: Monday, 26 September 2011, 20:55
> Subject: [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER
> 
> Hello
> 
> Does anybody has an idea how to solve this problem in a CASSCF
> calculation?
> 
> ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY
> CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME
> 
> ****  SINGULARITY IN SCHMIDT ORTHOGONALISER
>   ISTATE =                         1
> 
> ERROR EXIT
> 
> Thanks
> Thomas
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