From owner-nwchem-users@emsl.pnl.gov Wed Jun 9 11:42:10 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i59IgA68013049 for ; Wed, 9 Jun 2004 11:42:10 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i59IgAVf013048 for nwchem-users-outgoing; Wed, 9 Jun 2004 11:42:10 -0700 (PDT) Date: Wed, 09 Jun 2004 14:42:03 -0400 From: "Fahey, Rebecca A." Subject: FW: [CCS #4869] Problem importing basis from library files To: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.6944.0 Content-type: multipart/alternative; boundary="----_=_NextPart_001_01C44E51.75017F7D" Thread-Topic: [CCS #4869] Problem importing basis from library files Thread-Index: AcRON65rg+3Eb6u3R76kES+42JAcegAEpf9AAAEXal4AAG2N0A== Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C44E51.75017F7D Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable I have an NWChem user who is having trouble getting a basis to import correctly from the library files. The following is the error message that NWChem generates in the output file. I have included the input file below. Can anyone give us a clue as to what we may be doing wrong? We are using a newly installed 4.6 version of NWChem. Thanks. =20 bas_tag_lib: failed to locate c_6-311++gss ------------------------------------------------------------------------ bas_tag_lib: no such basis available 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 13: C library 6-311++gss ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error in the input file ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html =20 =20 INPUT FILE: start ch memory 8000 mb title " proton on graphite, xc=3D pbe0 " # geometry noautoz symmetry group c1 C 0.000 0.0000 0.00000 H 0.0 0.0 5. end # basis C library 6-311++gss H library 6-311++gss end #set dft:smear_sigma double 0.001d0 charge 1 #set atomscf:z 0.9 #set atomscf:tag_z bq1 dft odft mult 1 mulliken print "mulliken ao" # xc HFexch vwn_5 iterations 300 #xc HFexch #xc b3lyp xc pbe0 convergence lshift 0 dampon 1d9 dampoff 1d-4 ncydp 0 damp 35 ncyds 400 end task dft energy property nbofile end task property -- Rebecca Fahey =20 ------_=_NextPart_001_01C44E51.75017F7D Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

I have an NWChem user who is having trouble getting a basis to import correctly from the library = files. The following is the error message that NWChem generates in the output = file. I have included the input file below. Can anyone give us a clue as = to what we may be doing wrong? We are using a newly installed 4.6 = version of NWChem. Thanks.

  bas_tag_lib: failed to locate =
c_6-311++gss

----------------------------------------------=
--------------------------

 bas_tag_lib: no such basis =
available        =
0

----------------------------------------------=
--------------------------

----------------------------------------------=
--------------------------

  current input line =
:

    13: C library =
6-311++gss

----------------------------------------------=
--------------------------

----------------------------------------------=
--------------------------

 There is an error in the input =
file

----------------------------------------------=
--------------------------

 For more information see the NWChem manual =
at

http://www.emsl.pnl.gov/docs/nwchem/nwchem.htm=
l

INPUT =
FILE:

start ch

memory 8000 =
mb

title " proton on graphite, xc=3D pbe0 =
"

geometry =
noautoz

symmetry group c1

C 0.000  =
0.0000  0.00000

H    0.0     =
0.0    5.

end

#basis
C library =
6-311++gss
H library 6-311++gss
end
#set =
dft:smear_sigma double 0.001d0
charge 1
#set atomscf:z =
0.9
#set atomscf:tag_z bq1
dft
odft
mult 1
mulliken
print "mulliken ao"
#  xc HFexch vwn_5
iterations 300
#xc =
HFexch
#xc b3lyp
xc =
pbe0
  convergence lshift 0 dampon 1d9 dampoff 1d-4 ncydp 0 =
damp 35  ncyds 400
end
task dft =
energy
property
nbofile
end
task =
property
--
Rebecca =
Fahey

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