Subject: G03 COSMORS calculations

From: "Yubo Fan" <yubofan:at:mail.chem.tamu.edu>
Date: Sun, 28 Mar 2004 22:46:33 -0600

Hi,

I've done some calculations with COSMORS model. But the results are strange. The energies in water and toluene are exactly the same. I found some warning or error messages in the output file:

===========================================================================================
Warning! D( 556,2250)=0.10823792D+02 is big!
         D( 556, 556)=0.10490367D+02 D(2250,2250)=0.11121141D+02
Warning! D( 628,1832)=0.17552467D+02 is big!
         D( 628, 628)=0.22916343D+02 D(1832,1832)=0.83762905D+01
Warning! D( 642,3578)=0.57617961D+01 is big!
         D( 642, 642)=0.56194754D+01 D(3578,3578)=0.55436350D+01
Warning! D( 967,2606)=0.18325226D+02 is big!
         D( 967, 967)=0.16941362D+02 D(2606,2606)=0.10288825D+02
Warning! D(1141,3166)=0.25114385D+02 is big!
         D(1141,1141)=0.25141636D+02 D(3166,3166)=0.12980305D+02
Warning! D(1832, 628)=0.17552467D+02 is big!
         D(1832,1832)=0.83762905D+01 D( 628, 628)=0.22916343D+02
Warning! D(2238,3588)=0.12636803D+02 is big!
         D(2238,2238)=0.81106105D+01 D(3588,3588)=0.91174184D+01
Warning! D(2250, 556)=0.10823792D+02 is big!
         D(2250,2250)=0.11121141D+02 D( 556, 556)=0.10490367D+02
Warning! D(2606, 967)=0.18325226D+02 is big!
         D(2606,2606)=0.10288825D+02 D( 967, 967)=0.16941362D+02
Warning! D(3166,1141)=0.25114385D+02 is big!
         D(3166,3166)=0.12980305D+02 D(1141,1141)=0.25141636D+02
Warning! D(3578, 642)=0.57617961D+01 is big!
         D(3578,3578)=0.55436350D+01 D( 642, 642)=0.56194754D+01
Warning! D(3588,2238)=0.12636803D+02 is big!
         D(3588,3588)=0.91174184D+01 D(2238,2238)=0.81106105D+01
Warning! Using charges instead of weights in Xmat.
===========================================================================================
===========================================================================================
Error on nuclear    polarization charges =  0.03032
Error on electronic polarization charges = -0.07537
===========================================================================================

The input file is the following:
===========================================================================================
%nproc=2
%mem=768MB
%chk=input.chk
#P B3LYP/GEN PSEUDO=Cards SCF=(Tight,MaxCycle=1024) SCRF=(COSMORS,Solvent=Water,Read) 

[Ir(4-HO-C6H3-2,6-(CH2PtBu2)2)(Cl)(H)] Point 1 Energy=-1149.08310769

0 1
77             0       -0.004990   -0.452320    0.028185
17             0        0.043254   -2.912829   -0.311246
15             0       -2.347241   -0.173553   -0.052498
15             0        2.330572   -0.187070    0.122015
 6             0       -0.002328    1.595399    0.002988
 6             0       -1.174288    2.344999   -0.287202
 6             0       -1.160860    3.742906   -0.322498
 6             0        0.021031    4.441980   -0.069095
 6             0        1.188135    3.735752    0.233557
 6             0        1.175140    2.336022    0.283444
 6             0       -2.466051    1.616624   -0.610467
 6             0        2.438043    1.598756    0.688256
 8             0       -0.023807    5.811231   -0.126521
 6             0       -3.231940   -0.240775    1.653721
 6             0       -3.316022   -1.129884   -1.414577
 6             0        3.187382   -0.218522   -1.604312
 6             0        3.332303   -1.166012    1.442455
 6             0       -2.666479    0.910883    2.515235
 6             0       -4.760834   -0.071587    1.564260
 6             0       -2.893413   -1.581431    2.339474
 6             0       -4.636231   -0.446912   -1.829856
 6             0       -3.595695   -2.580441   -0.971478
 6             0       -2.372150   -1.170465   -2.639811
 6             0        2.494941    0.865922   -2.462383
 6             0        2.958959   -1.584693   -2.286066
 6             0        4.696673    0.083505   -1.550379
 6             0        4.632870   -0.449650    1.864108
 6             0        2.416777   -1.295317    2.681461
 6             0        3.655078   -2.587082    0.936810
 1             0       -2.059876    4.311040   -0.554771
 1             0        2.109610    4.281760    0.447327
 1             0       -2.617355    1.594543   -1.698130
 1             0       -3.345166    2.124923   -0.193199
 1             0        2.510984    1.564080    1.784549
 1             0        3.348671    2.100072    0.334581
 1             0        0.855426    6.161081    0.071191
 1             0       -2.917010    1.898717    2.112496
 1             0       -3.103129    0.843231    3.521470
 1             0       -5.174224   -0.007754    2.581265
 1             0       -5.051449    0.846783    1.038149
 1             0       -5.245616   -0.920557    1.071366
 1             0       -3.315702   -1.584386    3.354880
 1             0       -1.811296   -1.731579    2.415563
 1             0       -3.307627   -2.441872    1.804550
 1             0       -5.082140   -1.018009   -2.657084
 1             0       -4.485705    0.577316   -2.191004
 1             0       -5.373546   -0.417834   -1.022586
 1             0       -4.342903   -2.631570   -0.171005
 1             0       -2.681134   -3.084810   -0.640695
 1             0       -3.999418   -3.142294   -1.826613
 1             0       -2.888775   -1.666890   -3.473934
 1             0       -1.462508   -1.740083   -2.421314
 1             0       -2.087893   -0.167580   -2.986448
 1             0        1.416793    0.690598   -2.553989
 1             0        2.926170    0.842441   -3.473373
 1             0        2.631872    1.877263   -2.063584
 1             0        1.901050   -1.866810   -2.302678
 1             0        3.317395   -1.527507   -3.324139
 1             0        3.502609   -2.396382   -1.794041
 1             0        4.921954    1.026297   -1.036261
 1             0        5.260229   -0.718420   -1.062534
 1             0        5.082359    0.172414   -2.576476
 1             0        5.341902   -0.331463    1.039555
 1             0        5.131241   -1.049035    2.639718
 1             0        4.443229    0.540794    2.295148
 1             0        2.973787   -1.803388    3.481851
 1             0        2.097663   -0.320569    3.073538
 1             0        1.522358   -1.884689    2.456741
 1             0        4.048714   -3.181907    1.773927
 1             0        2.761613   -3.093440    0.553749
 1             0       -1.578209    0.856261    2.614927
 1             0       -0.035735   -0.230781    1.546216

Ir  0
 S    3 1.00
  0.2350000000D+01 -0.1678464000D+01
  0.1582000000D+01  0.2095255000D+01
  0.5018000000D+00  0.4162934000D+00
 S    4 1.00
  0.2350000000D+01  0.1646447000D+01
  0.1582000000D+01 -0.2274815000D+01
  0.5018000000D+00 -0.1049436000D+01
  0.2500000000D+00  0.1216779000D+01
 S    1 1.00
  0.5980000000D-01  0.1000000000D+01
 P    3 1.00
  0.2792000000D+01 -0.3889212000D+00
  0.1541000000D+01  0.9077516000D+00
  0.5285000000D+00  0.4691443000D+00
 P    4 1.00
  0.2792000000D+01  0.1204123500D+00
  0.1541000000D+01 -0.3272359500D+00
  0.5285000000D+00 -0.7907718000D-01
  0.9800000000D-01  0.7632532200D+00
 P    1 1.00
  0.2900000000D-01  0.1000000000D+01
 D    2 1.00
  0.1240000000D+01  0.5087022000D+00
  0.4647000000D+00  0.5862102000D+00
 D    1 1.00
  0.1529000000D+00  0.1000000000D+01
 F    1 1.00
  0.9380000000D+00  0.1000000000D+01
****
 P   0
 S   2  1.00
       1.51600000        -0.586208900
      0.336900000          1.29943760
 S   1  1.00
      0.121100000          1.00000000
 P   2  1.00
       3.70500000        -0.691472000E-01
      0.393400000          1.01619880
 P   1  1.00
      0.119000000          1.00000000
 P   1  1.00
      0.298000000E-01      1.00000000
 D   1  1.00
      0.364000000          1.00000000
****
Cl  0
 S   2  1.00
       2.23100000        -0.490058900
      0.472000000          1.25426840
 S   1  1.00
      0.163100000          1.00000000
 P   2  1.00
       6.29600000        -0.635641000E-01
      0.633300000          1.01413550
 P   1  1.00
      0.181900000          1.00000000
 P   1  1.00
      0.467000000E-01      1.00000000
 D   1  1.00
      0.648000000          1.00000000
****
5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
6-31G(d')
****
21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
6-31G(d')
****
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
6-31G(d')
****
61 62 63 64 65 66 67 68 69 70 71
6-31G(d')
****
72 73
6-31+G(d',p')
****

Ir P Cl 0
LanL2DZ

Inversion

tmp.cosmo

===========================================================================================

Any advice? Thanks in advance.

Yubo
============================================================
Dr. Yubo Fan               Email: yubofan:at:mail.chem.tamu.edu
Department of Chemistry    Tel:   1-979-845-7222
Texas A&M University
College Station, TX 77843
============================================================

---

From: Andreas Klamt <klamt{at}cosmologic.de>
Date: Mon, 29 Mar 2004 11:03:37 +0200

Dear CCLers,

when using the COSMORS keyword in GAUSSIAN03 pleases be aware of the 
following:
- this keyword is inserted to enable the writeout of COSMO files, which 
are suitable for the use in our COSMO-RS (COSMO for Realistic Solvation) 
software.
- for this purpose it always sets the dielectric constant to infinity, 
i.e. to a conductor, because this is the starting point of COSMO-RS.
- It also sets the radii, the outlying charge correction mode, etc. in 
the way we need for our COSMO-RS parameterizations.

In order to do the "Realistic Solvation" in any kind of solvent and 
mixture, at variable temperature, i.e. to do real solvation 
thermodynamics, you need to read the COSMO file in to our COSMOtherm 
program.

For more information please have a look to our web site and to the 
various papers on COSMO-RS cited there.

Regards

Andreas

Yubo Fan wrote:

> Hi,
>  
> I've done some calculations with COSMORS model. But the results are 
> strange. The energies in water and toluene are exactly the same. I 
> found some warning or error messages in the output file:
>  
> Dr. Yubo Fan               Email: yubofan{at}mail.chem.tamu.edu 
> <mailto:yubofan{at}mail.chem.tamu.edu>

-- 
--------------------------------------------------------------------------------
Dr. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  
Fax:  +49-2171-73168-9
e-mail: klamt{at}cosmologic.de
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