CCL: Quadrupole moment in GAMESS

 Sent to CCL by: "Jim Kress" [ccl_nospam^^^kressworks.com]
 Note: from the GAMESS documentation
 	    The quadrupole and octupole tensors on the printout
           are formed according to the definition of Buckingham.
           Caution: only the first nonvanishing term in the multi-
           ipole charge expansion is independent of the coordinate
           origin chosen, which is normally the center of mass.
 Did you use the same orientation and coordinates in each test calculation?
 You must disable the annoying automatic re-orientation that can occur to be
 sure you are comparing equivalent calculations.
 Jim
 -----Original Message-----
 > From: owner-chemistry+ccl_nospam==kressworks.com_-_ccl.net
 [mailto:owner-chemistry+ccl_nospam==kressworks.com_-_ccl.net] On Behalf Of
 Jinsong Zhao jszhao _ yeah.net
 Sent: Sunday, June 27, 2010 8:19 PM
 To: Kress, Jim
 Subject: CCL: Quadrupole moment in GAMESS
 Sent to CCL by: Jinsong Zhao [jszhao!^!yeah.net]
 Hi there,
 This message should be posted to GAMESS group at google, but, I cannot
 access it now.
 I take a simple single point calculation in GAMESS using the geometry
 > from Exploring Chemistry with Electronic Structure Methods, 2nd edtion,
 by Foresman and Frisch. And I got a different quadrupole moment.
 The results in the book:
 Quadrupole moment (Debye-Ang):
 XX= -11.5395 YY= -11.3085 ZZ= -11.8963
 The results in the GAMESS output:
          QXX         QYY         QZZ   (BUCKINGHAMS)
       0.205026   -0.136002   -0.069024
 It seems that GAMESS give the traceless quadrupole moment, however, it
 still different with the book:
 XX = 0.04193333  YY = 0.27293333 ZZ = -0.31486667
 Does the difference make significance?
 Another question associated with electronic moment in GAMESS:
 If I include the IEMINT=2 in ELMOM group, then the job cannot run on two
 CPUs, but can run successful using 1 CPU. Is it a bug?
 The GAMESS I used is WinGAMESS:
            ******************************************************
            *         GAMESS VERSION = 12 JAN 2009 (R5)          *
            *             FROM IOWA STATE UNIVERSITY             *
            * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
            *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
            *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
            *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
            *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
            **************** 32 BIT LINUX VERSION ****************
 The input file is given following:
   $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=PRINAXIS $END
   $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 -$ELMOM IEMOM=2 IEMINT=2 $END
   $ELMOM IEMOM=2 $END
   $DATA
 Formaldehyde Single Point
 CNV 2
 C     6.0      0.   0.   0.
 O     8.0      0.  1.22  0.
 H     1.0     .94  -.54  0.
 H     1.0    -.94  -.54  0.
   $END
 Any suggestions will be really appreciated.
 Regards,
 Jinsong
 --
 Jinsong Zhao, Ph.D.
 College of Resources and Environment
 Huazhong Agricultural University
 Wuhan 430070, P.R. China
 E-mail: jszhao]*[mail.hzau.edu.cnhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt