[molpro-user] Molpro-user Digest, Vol 19, Issue 30

[Wafaa Fawzy]

Dear Kirk, 
Thank you so much for your quick response.  May be my problem I that I did
not change the basis set, I used aug-cc-pVTZ.  I looked up the cc-pCVTZ or
cc-pwCVTZ basis, I found that both of them include 7s,69, 4d, and 3f
orbitals for Oxygen.  Do you know what is the difference between the two?
Did you try the explicit correlation methods, e.g. UCCSD(T)-F12? What do you
think of this method?
Thanks and Regards, Wafaa

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Today's Topics:

   1. Re: CCSd(T) with core (Kirk Peterson)
   2. symmetry/no symmetry in molpro2009.1 (Neeraj Rai)


----------------------------------------------------------------------

Message: 1
Date: Sun, 28 Feb 2010 09:37:28 -0800
From: Kirk Peterson <kipeters at wsu.edu>
Subject: Re: [molpro-user] CCSd(T) with core
To: Wafaa Fawzy <wafaa.fawzy at murraystate.edu>
Cc: molpro-user at molpro.net
Message-ID: <7EAF5780-4C1A-4BAC-BA0C-517B02128C46 at wsu.edu>
Content-Type: text/plain; charset="windows-1252"

Dear Wafaa,

in principle the core directive as you've shown it only affects the uccsd(t)
calculation and not the rhf step, which is where your job is failing. So
without any other info I would say your optimization has taken a step to a
geometry where the rhf is struggling to converge.  Inspection of your log
file (not the out file) may be helpful.  Perhaps you could attach your input
file?  Note that when correlating the core electrons you should change your
basis set to one that is designed for this purpose, e.g., cc-pCVTZ or
cc-pwCVTZ.

regards,

Kirk

On Feb 27, 2010, at 10:10 AM, Wafaa Fawzy wrote:

> Hi All,
> I ran optimization calculations that converged without the core electrons
being correlated.  I repeated the same job with the option core:
?uccsd(t);core?  but the optimization does not converge, I get an error
saying : no convergence, the problem occurs in rhfpro?. 
> In my calculations, it is important to get accurate correlation energy.
Does anyone has an explanation or suggestions for solving the problem?
> Thanks in advance,
> Wafaa Fawzy
> Dept. of Chem.
> MSU
>  
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

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Message: 2
Date: Sun, 28 Feb 2010 09:21:07 -0500
From: Neeraj Rai <neerajrai at gmail.com>
Subject: [molpro-user] symmetry/no symmetry in molpro2009.1
To: molpro-user at molpro.net
Message-ID:
	<b062e6de1002280621g73171605o5bb56f327b4200a at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Hi,

 For the attached input file, I find that I get different answers when I
used "symmetry,nosym" key word and when I don't.

With symmetry,nosym:

!RHF STATE 1.1 Energy              -1247.435420101848
 Nuclear energy                       786.39461358
 One-electron energy                -3536.41303477
 Two-electron energy                 1502.58300109
 Virial quotient                       -2.09020302
 !RHF STATE 1.1 Dipole moment           7.55890454     6.52646780
0.00000000
 Dipole moment /Debye                  19.21156061    16.58754004
0.00000000

without symmetry,nosym:

!RHF STATE 1.1 Energy              -1247.871433637811
 Nuclear energy                       786.39461358
 One-electron energy                -3534.22004452
 Two-electron energy                 1499.95399730
 Virial quotient                       -2.09330980
 !RHF STATE 1.1 Dipole moment           7.55890453     6.52646777
0.00000000
 Dipole moment /Debye                  19.21156056    16.58753996
0.00000000

I was expecting to get the same answers, am I mistaken? Thanks.


-- 
Regards,
Neeraj.
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