Subject: Ferrocene in GAMESS problem

From: Mike Peleah <[email-masked]>
Date: Thu, 24 Feb 2000 16:31:21 +0200

+======================---------------- --- -- -  -   -     -        .
| Dear gamess-users,
:
.

I  tried to calculate ferrocene [Fe(C5H5)2] in PC GAMESS (v.5.4.b1732)
using  TZV  basis  for  Fe  and  STO-6 basis for C and H, but received
warning  on partial linear dependence in atomic basis. The same result
I  obtained  using  MIDI  basis  for all atoms. Could somebody tell me
where I am wrong?

Here is part output:
--------------------------- 8< --------------------------- 8< ---------------------------
          ******************************************************
          *            GAMESS VERSION =  6 MAY 1998            *
          ********Intel x86 (WIN32, OS/2, DOS32) VERSION********
          *      PC GAMESS version 5.4, build number 1732      *
          *   Compiled on    Wednesday, 01-12-1999, 15:10:55   *
          ******************************************************

 Pentium    / Win32  PC GAMESS version running under Windows 9x
 Running on Intel CPU:  Family  5, Model  4, Stepping  3
 CPU Features        :  MMX            
 Data cache sizes    :  L1 16 KB, L2    0 KB

[......skip......]
 INPUT CARD>!
 INPUT CARD>!                                                                               
 INPUT CARD> $CONTRL SCFTYP=RHF                                                             
 INPUT CARD>         RUNTYP=ENERGY                                                          
 INPUT CARD>         COORD=UNIQUE                                                           
 INPUT CARD>         EXETYP=RUN                                                             
 INPUT CARD> $END                                                                           
 INPUT CARD> $GUESS  GUESS=HUCKEL $END                                                      
 INPUT CARD> $DATA                                                                          
 INPUT CARD>.Ferrocene..........[D5h]......                                                 
 INPUT CARD>DNH      5                                                                      
 INPUT CARD>                                                                                
 INPUT CARD>FE         26.0      0.0000000000      0.0000000000      0.0000000000           
 INPUT CARD>   TZV                                                                          
 INPUT CARD>                                                                                
 INPUT CARD>C           6.0      1.2147000000      0.0000000000      1.6600000000           
 INPUT CARD>   STO    6                                                                     
 INPUT CARD>                                                                                
 INPUT CARD>H           1.0      2.3317000000      0.0000000000      1.6600000000           
 INPUT CARD>   STO    6                                                                     
 INPUT CARD>                                                                                
 INPUT CARD> $END                                                                           
[......skip......]

                    * * * WARNING * * *
 ------------------------------------------------------------------------------
 THE OVERLAP MATRIX HAS    1 EIGENVALUES BELOW 1.0E-05.
 THE SMALLEST OF THESE IS 7.42817E-06.
 THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS.

 TO OBTAIN SCF CONVERGENCE MAY REQUIRE
 MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL),
 MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR
 CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF).

 EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE.
 EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE
 LOOSENING OF -NCONV- DENSITY CONVERGENCE IN $SCF.

 THE OVERALL DEGREES OF AOS LINEAR INDEPENEDENCE ARE:
   0.9157       -    C  11  S,   SHELL  40,   AO   98
[......skip......]
   0.1055E-04   -    FE  1  S,   SHELL   9,   AO    9

 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.

[......skip......]
--------------------------- 8< --------------------------- 8< ---------------------------

Best regards,
 Mike                          mailto:[email-masked]
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