[molpro-user] Molpro-user Digest, Vol 30, Issue 1
Teobald Kupka
teobaldk at gmail.com
Mon Jan 3 21:05:51 GMT 2011
Dear Kirk, Toru and Gerald,
Thanks a lot for your helpful suggestions. It worked for O2 molecule
and for water.
Teobald
Indeed, it was wrong convergence from EMSL. For oxygen pc-3 basis set
I got in Molpro format (and lacking 0.0, as suggested by Toru):
! pc-3 EMSL Basis Set Exchange Library 1/3/11 1:01 PM
! Elements References
! -------- ----------
! H C N O F: Frank Jensen, Polarization consistent basis sets:
Principles, J. Chem. Phys. 115, 9113 (2001).
! H C N O F: Frank Jensen, Polarization consistent basis sets. II.
Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372
(2002).
! Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent
basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
! He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent
basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J.
Phys. Chem. A 111 (44), 11198 -11204, 2007
!
basis={
!
! OXYGEN (14s,9p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
! OXYGEN (14s,9p,4d,2f,1g) -> [6s,5p,4d,2f,1g]
s, O , 0.164030E+06, 0.245670E+05, 0.559100E+04, 0.158360E+04,
0.516670E+03, 0.186560E+03, 0.726960E+02, 0.299920E+02, 0.128990E+02,
0.561350E+01, 0.229860E+01, 0.999800E+00, 0.407460E+00, 0.159220E+00
c, 1.9, 0.265210E-04, 0.205710E-03, 0.108270E-02, 0.451900E-02,
0.161350E-01, 0.487160E-01, 0.122680E+00, 0.221890E+00, 0.239040E+00
c, 2.10, 0.133220E-05, 0.802520E-04, 0.345120E-03, 0.444840E-02,
0.236010E-01, 0.138610E+00, 0.428720E+00, 0.848730E+00
c, 11.11, 1
c, 12.12, 1
c, 13.13, 1
c, 14.14, 1
p, O , 0.272020E+03, 0.642430E+02, 0.202490E+02, 0.764380E+01,
0.312320E+01, 0.132510E+01, 0.555510E+00, 0.222290E+00, 0.840100E-01
c, 1.5, 0.549410E-03, 0.458340E-02, 0.235730E-01, 0.743380E-01, 0.187550E+00
c, 6.6, 1
c, 7.7, 1
c, 8.8, 1
c, 9.9, 1
d, O , 0.700000E+01, 0.200000E+01, 0.800000E+00, 0.300000E+00
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
c, 4.4, 1
f, O , 0.210000E+01, 0.900000E+00
c, 1.1, 1
c, 2.2, 1
g, O , 0.160000E+01
c, 1.1, 1
}
However, in Gaussian 94 format it was:
! pc-3 EMSL Basis Set Exchange Library 1/3/11 1:03 PM
! Elements References
! -------- ----------
! H C N O F: Frank Jensen, Polarization consistent basis sets:
Principles, J. Chem. Phys. 115, 9113 (2001).
! H C N O F: Frank Jensen, Polarization consistent basis sets. II.
Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372
(2002).
! Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent
basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
! He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent
basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J.
Phys. Chem. A 111 (44), 11198 -11204, 2007
!
****
O 0
S 9 1.00
0.164030E+06 0.265210E-04
0.245670E+05 0.205710E-03
0.559100E+04 0.108270E-02
0.158360E+04 0.451900E-02
0.516670E+03 0.161350E-01
0.186560E+03 0.487160E-01
0.726960E+02 0.122680E+00
0.299920E+02 0.221890E+00
0.128990E+02 0.239040E+00
S 8 1.00
0.245670E+05 0.133220E-05
0.158360E+04 0.802520E-04
0.516670E+03 0.345120E-03
0.186560E+03 0.444840E-02
0.726960E+02 0.236010E-01
0.299920E+02 0.138610E+00
0.128990E+02 0.428720E+00
0.561350E+01 0.848730E+00
S 1 1.00
0.229860E+01 1.0000000
S 1 1.00
0.999800E+00 1.0000000
S 1 1.00
0.407460E+00 1.0000000
S 1 1.00
0.159220E+00 1.0000000
P 5 1.00
0.272020E+03 0.549410E-03
0.642430E+02 0.458340E-02
0.202490E+02 0.235730E-01
0.764380E+01 0.743380E-01
0.312320E+01 0.187550E+00
P 1 1.00
0.132510E+01 1.0000000
P 1 1.00
0.555510E+00 1.0000000
P 1 1.00
0.222290E+00 1.0000000
P 1 1.00
0.840100E-01 1.0000000
D 1 1.00
0.700000E+01 1.0000000
D 1 1.00
0.200000E+01 1.0000000
D 1 1.00
0.800000E+00 1.0000000
D 1 1.00
0.300000E+00 1.0000000
F 1 1.00
0.210000E+01 1.0000000
F 1 1.00
0.900000E+00 1.0000000
G 1 1.00
0.160000E+01 1.0000000
****
On Mon, Jan 3, 2011 at 1:00 PM, <molpro-user-request at molpro.net> wrote:
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> Today's Topics:
>
> 1. Jensen basis sets in molpro ( pc-3 problem for oxygen)
> (Teobald Kupka)
> 2. Re: Jensen basis sets in molpro ( pc-3 problem for oxygen)
> (Kirk Peterson)
> 3. Re: Jensen basis sets in molpro ( pc-3 problem for oxygen)
> (Toru Shiozaki)
> 4. Re: Jensen basis sets in molpro ( pc-3 problem for oxygen)
> (Gerald Knizia)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 2 Jan 2011 07:34:33 +0800
> From: Teobald Kupka <teobaldk at gmail.com>
> Subject: [molpro-user] Jensen basis sets in molpro ( pc-3 problem for
> oxygen)
> To: molpro-user at molpro.net
> Message-ID:
> <AANLkTinf4rdjsYVzNkrAh_xqKTS3x9B04=8Wh6QpQEie at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> I am trying to calculate water harmonic and anharmonic vibrations
> (VSCF and VCI) in molpro. It works fine with Dunning basis sets.
> Jensen pc-2 and pc-4 also works OK (pasted from EMSL in molpro
> format). However, both energies and frequencies calculated with pc-3
> (and also aug-pc-3) basis set are significantly worse.
> When I repeated calculations for H2 molecule all basis sets work fine
> but for O2 does not (pc-3 problem).
>
> Could it be the EMSL converter or molpro problem ?
>
>
> ------------------------------
>
> Message: 2
> Date: Sun, 2 Jan 2011 09:24:28 -0800
> From: Kirk Peterson <kipeters at wsu.edu>
> Subject: Re: [molpro-user] Jensen basis sets in molpro ( pc-3 problem
> for oxygen)
> To: Teobald Kupka <teobaldk at gmail.com>
> Cc: molpro-user at molpro.net
> Message-ID: <53BDCFD9-85EA-4DA5-9026-E6629930C49F at wsu.edu>
> Content-Type: text/plain; charset=us-ascii
>
>
> I seriously doubt it has anything to do with Molpro, although I would carefully check the occupations
> that arise in the SCF. In particular I would carefully check the pc-3 basis set that EMSL gives you.
>
> -Kirk
>
>
> On Jan 1, 2011, at 3:34 PM, Teobald Kupka wrote:
>
>> I am trying to calculate water harmonic and anharmonic vibrations
>> (VSCF and VCI) in molpro. It works fine with Dunning basis sets.
>> Jensen pc-2 and pc-4 also works OK (pasted from EMSL in molpro
>> format). However, both energies and frequencies calculated with pc-3
>> (and also aug-pc-3) basis set are significantly worse.
>> When I repeated calculations for H2 molecule all basis sets work fine
>> but for O2 does not (pc-3 problem).
>>
>> Could it be the EMSL converter or molpro problem ?
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
> ------------------------------
>
> Message: 3
> Date: Mon, 3 Jan 2011 10:17:40 +0900
> From: Toru Shiozaki <shiozaki at theochem.uni-stuttgart.de>
> Subject: Re: [molpro-user] Jensen basis sets in molpro ( pc-3 problem
> for oxygen)
> To: Kirk Peterson <kipeters at wsu.edu>
> Cc: Teobald Kupka <teobaldk at gmail.com>, molpro-user at molpro.net
> Message-ID:
> <DAA1C3E9-64E5-4AD8-8F04-0ED58BC46B16 at theochem.uni-stuttgart.de>
> Content-Type: text/plain; charset=us-ascii
>
> Dear Teobald,
> I have noticed that the generated PC3 basis input by EMSL has an error.
> Specifically, the second contraction of s shell functions has only 8 coefficients though 9 coefficients are required (see c, 2.10, ...).
> This is due to the presence of the contraction coefficient 0.0 in the middle of the primitives (please check the same basis with, e.g., nwchem format).
> A fix is quite easy -- please replace the s-block as below.
> Best wishes,
> Toru
>
> Replace this block,
>
>> s, O , 0.164030E+06, 0.245670E+05, 0.559100E+04, 0.158360E+04, 0.516670E+03, 0.186560E+03, 0.726960E+02, 0.299920E+02, 0.128990E+02, 0.561350E+01, 0.229860E+01, 0.999800E+00, 0.407460E+00, 0.159220E+00
>> c, 1.9, 0.265210E-04, 0.205710E-03, 0.108270E-02, 0.451900E-02, 0.161350E-01, 0.487160E-01, 0.122680E+00, 0.221890E+00, 0.239040E+00
>> c, 2.10, 0.133220E-05, 0.802520E-04, 0.345120E-03, 0.444840E-02, 0.236010E-01, 0.138610E+00, 0.428720E+00, 0.848730E+00
>> c, 11.11, 1
>> c, 12.12, 1
>> c, 13.13, 1
>> c, 14.14, 1
>
> with
>
>> s, O , 0.164030E+06, 0.245670E+05, 0.559100E+04, 0.158360E+04, 0.516670E+03, 0.186560E+03, 0.726960E+02, 0.299920E+02, 0.128990E+02, 0.561350E+01, 0.229860E+01, 0.999800E+00, 0.407460E+00, 0.159220E+00
>> c, 1.9, 0.265210E-04, 0.205710E-03, 0.108270E-02, 0.451900E-02, 0.161350E-01, 0.487160E-01, 0.122680E+00, 0.221890E+00, 0.239040E+00
>> c, 2.10, 0.133220E-05, 0.0, 0.802520E-04, 0.345120E-03, 0.444840E-02, 0.236010E-01, 0.138610E+00, 0.428720E+00, 0.848730E+00
>> c, 11.11, 1
>> c, 12.12, 1
>> c, 13.13, 1
>> c, 14.14, 1
>
> On Jan 3, 2011, at 2:24 AM, Kirk Peterson wrote:
>
>>
>> I seriously doubt it has anything to do with Molpro, although I would carefully check the occupations
>> that arise in the SCF. In particular I would carefully check the pc-3 basis set that EMSL gives you.
>>
>> -Kirk
>>
>>
>> On Jan 1, 2011, at 3:34 PM, Teobald Kupka wrote:
>>
>>> I am trying to calculate water harmonic and anharmonic vibrations
>>> (VSCF and VCI) in molpro. It works fine with Dunning basis sets.
>>> Jensen pc-2 and pc-4 also works OK (pasted from EMSL in molpro
>>> format). However, both energies and frequencies calculated with pc-3
>>> (and also aug-pc-3) basis set are significantly worse.
>>> When I repeated calculations for H2 molecule all basis sets work fine
>>> but for O2 does not (pc-3 problem).
>>>
>>> Could it be the EMSL converter or molpro problem ?
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 3 Jan 2011 06:12:46 +0100
> From: Gerald Knizia <knizia at theochem.uni-stuttgart.de>
> Subject: Re: [molpro-user] Jensen basis sets in molpro ( pc-3 problem
> for oxygen)
> To: molpro-user at molpro.net
> Cc: Teobald Kupka <teobaldk at gmail.com>
> Message-ID: <201101030612.46712.knizia at theochem.uni-stuttgart.de>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Sunday 02 January 2011 00:34, Teobald Kupka wrote:
>> I am trying to calculate water harmonic and anharmonic vibrations
>> (VSCF and VCI) in molpro. It works fine with Dunning basis sets.
>> Jensen pc-2 and pc-4 also works OK (pasted from EMSL in molpro
>> format). However, both energies and frequencies calculated with pc-3
>> (and also aug-pc-3) basis set are significantly worse.
>> When I repeated calculations for H2 molecule all basis sets work fine
>> but for O2 does not (pc-3 problem).
>>
>> Could it be the EMSL converter or molpro problem ?
>
> We are pretty sure that the integrals in Molpro are okay...
> If you would provide some additional information (e.g., a failing input) we
> might have a closer look.
>
> In general: Two things to look out for when importing sets from EMSL are that
> (a) sometimes the generated syntax is kind of bogus (e.g., c,1.000; lines; I
> have not seen real errors yet, however)
> (b) the 'optimize general contraction' option is enabled by default, but this
> is something you usually do not want to have when using Molpro. Particularly
> for real generally contracted basis sets, using this option might lead to
> worse Hartree-Fock initial guesses than if actual AOs were used.
> --
> Gerald Knizia
>
>
> ------------------------------
>
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>
> End of Molpro-user Digest, Vol 30, Issue 1
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