[molpro-user] SAPT calculation error

Mon Feb 27 16:33:57 GMT 2012

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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