CCL:G: CH3I ground state calculation

 Sent to CCL by: Jamin Krinsky [jamink**berkeley.edu]
 Hi Henry,
 Your example input looks just fine, is it not running correctly? Keep
 in mind that specifying that basis set makes the program use the D95V
 basis for H and first-row atoms, and second row (P, S, Cl, etc) atoms
 do not get polarization functions. You may want to only use LANL2DZ
 for your iodine, and a Pople basis set like 6-31G(d,p) for everything
 else (through Cl at least). Here is an example input:
  %chk=ch3i2.chk
 %nproc=2
 %mem=120MW
 # opt freq b3lyp/gen pseudo=read
 ch3i
 0 1
 c
 i   1 ic2
 h   1 hc3        2 hci3
 h   1 hc4        2 hci4         3 dih4
 h   1 hc5        2 hci5         4 dih5
 variables
 ic2         2.099967
 hc3         1.070016
 hci3        109.473
 hc4         1.070016
 hci4        109.473
 dih4        120.011
 hc5         1.070000
 hci5        109.469
 dih5        119.995
 c h 0
 6-31G(d,p)
 ****
 i 0
 lanl2dz
 ****
 i 0
 lanl2dz
 {at least one blank line here!!!}
 Note that in your route (keyword) section there is "gen" instead of
 the basis name, and an additional keyword stating that the input
 stream contains a pseudopotential (ECP) section. Below the molecular
 specification (after a blank line) is the basis section (the 0s after
 the atoms are zeros, not oxygen, and they are always needed), then
 after another blank line is what looks like a repeat for iodine but is
 actually the pseudopotential section. Make sure there is at least one
 blank line at the end of your input file.
 Hope this helps,
 Jamin
 On Wed, Oct 6, 2010 at 5:30 PM, Henry Martinez hmartine[-]gmail.com
 <owner-chemistry|-|ccl.net> wrote:
 >
 > Sent to CCL by: "Henry  Martinez" [hmartine!^!gmail.com]
 > I am trying to calculate the ground state of CH3I using LANL2DZ as a basis
 set, but I wan to use the Electron core potential (ECP) for the Iodine. However,
 I have no idea how to do it. The input should have some extras, even I read
 Gaussian manual, I do not really see how this input should go. Can anybody help
 me with this?
 >
 > %chk=ch3i2.chk
 > %nproc=2
 > %mem=120MW
 > # opt freq b3lyp/LANL2DZ
 >
 > ch3i
 >
 > 0 1
 >  c
 >  i   1 ic2
 >  h   1 hc3        2 hci3
 >  h   1 hc4        2 hci4      
   3 dih4
 >  h   1 hc5        2 hci5      
   4 dih5
 > variables
 > ic2         2.099967
 > hc3         1.070016
 > hci3        109.473
 > hc4         1.070016
 > hci4        109.473
 > dih4        120.011
 > hc5         1.070000
 > hci5        109.469
 > dih5        119.995>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>;  
    http://www.ccl.net/cgi-bin/ccl/send_ccl_message>;  
    http://www.ccl.net/chemistry/sub_unsub.shtml>;  
    http://www.ccl.net/spammers.txt>;
 >
 >