CCL:G: G09: Counterpoise Charge and Multiplicity Specifications

 Sent to CCL by: "Yang, Hui" [Hui.Yang{:}rockets.utoledo.edu]
 Hi Sam,
 If I remembered it correctly, 1 2 simply means 1 2 1 2 1 2
 Where in you case you probably need: 1 2 0 1 1 2, assume you have a radical
 cation in fragment2.
 Best,
 Hui
 ________________________________________
 > From: owner-chemistry+hui.yang==utoledo.edu#%#ccl.net
 [owner-chemistry+hui.yang==utoledo.edu#%#ccl.net] on behalf of Sam Abrash
 sabrash~!~richmond.edu [owner-chemistry#%#ccl.net]
 Sent: Monday, September 26, 2011 1:27 PM
 To: Yang, Hui
 Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications
 Sent to CCL by: "Sam  Abrash" [sabrash::richmond.edu]
 Hi Folks,
 Im running some counterpoise calculations in G09, Gaussian 09:  EM64L-G09RevA.02
 11-Jun-2009
                 26-Aug-2011
 Here is my input file:
 %chk=ba1acp2.chk
 %mem=100mw
 %nproc=8
 # M062X/6-311++G** Counterpoise=2 SCF=qc
 init geom from ba1a_2.log
 1  2
 C(Fragment=1)       -1.193775   -1.311735    0.070971
 C(Fragment=1)       -0.002693   -1.092644    0.694006
 C(Fragment=1)        0.575441    0.248615    0.779334
 C(Fragment=1)       -0.252383    1.345431    0.280385
 C(Fragment=1)       -1.441859    1.109760   -0.356640
 C(Fragment=1)       -1.898292   -0.211411   -0.466646
 H(Fragment=1)       -1.609161   -2.307962   -0.011987
 H(Fragment=1)        0.570277   -1.914707    1.112155
 H(Fragment=1)        0.925072    0.445892    1.803823
 H(Fragment=1)        0.131271    2.356249    0.381211
 H(Fragment=1)       -2.026739    1.922781   -0.766768
 H(Fragment=1)       -2.838443   -0.397022   -0.977853
 C(Fragment=2)        2.306164   -0.447748   -0.991283
 C(Fragment=2)        1.948264    0.360263   -0.049299
 H(Fragment=2)        2.545565    1.211851    0.264736
 H(Fragment=2)        2.056964   -1.320271   -1.570302
 Note that I am giving only a single charge and spin multiplicity for the whole
 complex.  My understanding was that this gives a charge of one and a
 multiplicity of two to the whole complex without specifying where the charge was
 localized.
 However, when I look at the beginning of the logfile, it contains the following
 description of the complex:
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2 in supermolecule
 Charge =  1 Multiplicity = 2 in fragment  1.
 Charge =  1 Multiplicity = 2 in fragment  2.
 C(Fragment=1)        -1.19378  -1.31174   0.07097
  C(Fragment=1)        -0.00269  -1.09264   0.69401
  C(Fragment=1)         0.57544   0.24862   0.77933
  C(Fragment=1)        -0.25238   1.34543   0.28039
  C(Fragment=1)        -1.44186   1.10976  -0.35664
  C(Fragment=1)        -1.89829  -0.21141  -0.46665
  H(Fragment=1)        -1.60916  -2.30796  -0.01199
  H(Fragment=1)         0.57028  -1.91471   1.11216
  H(Fragment=1)         0.92507   0.44589   1.80382
  H(Fragment=1)         0.13127   2.35625   0.38121
  H(Fragment=1)        -2.02674   1.92278  -0.76677
  H(Fragment=1)        -2.83844  -0.39702  -0.97785
  C(Fragment=2)         2.30616  -0.44775  -0.99128
  C(Fragment=2)         1.94826   0.36026  -0.0493
  H(Fragment=2)         2.54557   1.21185   0.26474
  H(Fragment=2)         2.05696  -1.32027  -1.5703
 It appears that I have actually assigned a charge of 1 to both fragments,
 instead of to the complex.  Is this an artifact of the program, or am I required
 to use fragment-specific charge and spin multiplicity specifications?
 Thanks in advance for your assistance.
 Best regards,
 Sam Abrashhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt