[molpro-user] poor overlap error

Mon Feb 27 21:54:29 GMT 2012

Eric,

there is also OptRI sets available for the the AVnZ basis sets, they are just not activated by default.  So I would recommend
using this for your AVQZ case  (ri_basis=avqz/optri) and also lowering the CABS threshold.  This can be safely lowered to at least
1e-9 as long as you're using OptRI (in principle, no functions should ever be deleted in the CABS with this choice of RI).

For avqz try:

ccsd(t)-f12b,ri_basis=avqz/optri,thrcabs=1e-9

regards,

Kirk

On Feb 27, 2012, at 1:44 PM, Eric Cotton wrote:

> I leave it unspecified, so my understanding is that this is the default basis set.
>  
> According to the manual this is the JKFIT for the AVQZ job and the OPTRI FOR THE VQZ-F12 basis….
>  
> This is what is indicated in the output file as well.
>  
> Thanks!
>  
>  
>  
>  
> Eric Cotton
>  
>  
> From: Kirk Peterson [mailto:kipeters at wsu.edu] 
> Sent: Monday, February 27, 2012 4:08 PM
> To: Eric Cotton
> Cc: molpro-user at molpro.net
> Subject: Re: [molpro-user] poor overlap error
>  
> Eric,
>  
> are you sure you're using the OptRI basis set for the RI ?
>  
> regards,
>  
> Kirk
>  
> On Feb 27, 2012, at 11:01 AM, Eric Cotton wrote:
> 
> 
>  
> Sorry for reposting, but I noticed that I had the wrong subject line:
>  
> Has anyone seen the following error during a CCSD(T)-F12 frequencies calculation?:
>  
> “Warning
> Poor overlap with frozen basis set.  May have deleted the wrong vectors!
> The problem occurs in SvdConstructOrthosBasis”
>  
> This happens when using both the VQZ-F12 or the aug-cc-pvqz basis sets.
>  
>  
> Eric Cotton
>  
>  
> From: molpro-user-bounces at molpro.net [mailto:molpro-user-bounces at molpro.net] On Behalf Of Artis Heath
> Sent: Monday, February 27, 2012 10:59 AM
> To: tania at tiger.chem.uw.edu.pl; andreas.hesselmann at chemie.uni-erlangen.de; snow6.junk at gmail.com
> Cc: molpro-user at molpro.net
> Subject: Re: [molpro-user] SAPT calculation error
>  
>  
> Thanks so much with helping me resolve this issue.
> 
> Artis
> 
> On Fri, 24 Feb 2012, Artis Heath wrote:
> 
> Dear Molpro users,
> 
> Any advice about this error message for a SAPT calculation? The input file
> is below as well.
> 
> *Error message.*
> 
> 
> (Calculation of intermolecular interaction energy contributions
>  for single-determinant wave-functions)
> 
> ? Error
> ? user must supply orbital dump record (use CA card)
> ? The problem occurs in sapt_interface
> 
> GLOBAL ERROR fehler on processor   0
> 
> *Input*
> 
> 
> file,2,AT-AT3.wfu,new
> file,3,AT-AT3.aux,new
> memory,500,m
> gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8
> 
> gdirect
> 
> geomtyp=xyz
> geometry={
> 60
> 1-2bps
> (I deleted the atoms, to decrease the lengthiness of post.)
> 
> }
> 
> basis={
> default,avdz
> set,jkfit
> default,vtz/jkfit
> set,mp2fit
> default,avdz/mp2fit}
> int
> 
> monA=9102.2
> monB=9103.2
> 
> !shifts for asymptotic correction to xc potential
> eps_homo_pbe0_monA=-0.2349 !HOMO(monA)/PBE0 functional
> eps_home_pbe0_monB=-0.2349 !HOMO(monA)/PBE0
> ip_monA=0.2917 !exp. ionisation potential
> ip_monB=0.2917 !exp. ionisation potential
> shift_monA=ip_monA+eps_homo_pbe0_monA !shift for xc potential (monA)
> shift_monB=ip_monB+eps_homo_pbe0_monB !shift for xc potential (monB)
> 
> !monomer A
> dummy,H1,N2,C3,N4,C5,C6,N7,N8,C9,N10,C11,H12,H13,H14,H15,H46,N47,C48,O49,N50,C51,O52,C53,C54,C55,H56,H57,H58,H59,H60
> {ks,pbe0;asymp,shift_monA;save,$monA}
> sapt;monomerA
> 
> !monomer B
> dummy,H16,N17,C18,N19,C20,C21,N22,N23,C24,N25,C26,H27,H28,H29,H30,H31,N32,C33,O34,N35,C36,O37,C38,C39,C40,H41,H42,H43,H44,H45
> {ks,pbe0;start,atdens;asymp,shift_monB;save,$monB}
> sapt;monomerB
> 
> !interaction contributions
> sapt;intermol,monA=$monA,monB=$monB,icpks=0
> 
> Any input will be greatly appreciated.
> 
> Sincerely,
> 
> Artis
> 
> On Thu, Nov 17, 2011 at 9:14 AM, Artis Heath <artis.heath at gmail.com> wrote:
> 
> Hi Tatiana,
> 
> It turns out it was a memory issue.
> 
> Thanks for your assistance.
> 
> Artis
> 
> On Fri, Nov 11, 2011 at 6:16 AM, Tatiana Korona <
> tania at tiger.chem.uw.edu.pl> wrote:
> 
> Have you tried to use ca instead of monA etc.?
> Tatiana
> 
> 
> On Thu, 10 Nov 2011, Artis Heath wrote:
> 
>  Dear Molpro users,
> 
> Any advice about this error message for a SAPT calculation?
> 
> Transform atomic integrals
> ==========================
> ?ERROR IN GET_INFO: RECORD    6101.2 CONTAINS WRONG BASIS DIMENSION:
> 1063    0    0    0    0    0    0    0
> 
> GLOBAL ERROR fehler on processor   0
> 
> Here's a compressed input deck:
> 
> file,2,aug.wfu,new
> file,3,aug.aux,new
> memory,500,m
> gthresh,energy=1.d-8,grid=1.d-**8
> 
> 
> gdirect
> 
> geomtyp=xyz
> geometry={
> 59
> complex2
> (I deleted the atoms from here for compression purposes.)
> }
> 
> basis={
> default,avdz
> set,jkfit
> default,vtz/jkfit
> set,mp2fit
> default,avdz/mp2fit}
> int
> 
> ! wf
> monA=6101.2
> monB=6102.2
> 
> ! monomer A (host, inner part is dummy)
> dummy,H1,N2,C3,N4,C5,C6,C7,N8,**N9,C10,N11,H12,H13,H14,H15,**
> H45,N46,C47,O48,N49,C50,O51,**C52,C53,C54,H55,H56,H57,H58,**H59
> 
> {df-ks,lda;
> start,orbital=atdens;
> save,$monA}
> sapt;monomerA
> 
> ! monomer B (inner part, host is dummy)
> dummy,H16,N17,C18,O19,N20,C21,**N22,C23,C24,H25,H26,H27,H28,**
> H29,N30,C31,N32,N33,C34,C35,**C36,O37,N38,C39,N40,H41,H42,**H43,H44
> 
> {df-ks,lda;
> start,orbital=atdens;
> save,$monB}
> sapt;monomerB
> 
> ! SAPT interaction energy
> grid; gridthr,1d-5
> {sapt;intermol,ca=$monA,cb=$**monB,icpks=0,fitlevel=3
> dfit,basis_coul=jkfit,basis_**exch=jkfit,basis_mp2=mp2fit,**cfit_scf=3}
> 
> Kindest regards,
> 
> Artis
> 
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/**staff/tania/index.html<http://tiger.chem.uw.edu.pl/staff/tania/index.html>
> 
> Quantum Chemistry Laboratory
> University of Warsaw
> Pasteura 1, PL-02-093 Warsaw, POLAND
> 
> 
> `The man who makes no mistakes does not usually make anything.'
>                                      Edward John Phelps (1822-1900)
> 
>  
> 
>  
> 
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
> Quantum Chemistry Laboratory
> University of Warsaw
> Pasteura 1, PL-02-093 Warsaw, POLAND
> 
> 
> `The man who makes no mistakes does not usually make anything.'
>                                       Edward John Phelps (1822-1900)
>  
> _______________________________________________
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>  

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