[molpro-user] poor overlap error

Mon Feb 27 21:44:28 GMT 2012

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,C3
3,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.ed
u.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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