From owner-chemistry@ccl.net Tue Nov 30 02:02:00 2010
From: "Osama T Akoubeh dolkeen[-]hotmail.com" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: Functional Method and basis set for Arsienic Compound
Message-Id: <-43245-101130020016-5226-Fb6F9LPm7gfPrelA5BzhAA]*[server.ccl.net>
X-Original-From: "Osama T Akoubeh" <dolkeen{=}hotmail.com>
Date: Tue, 30 Nov 2010 02:00:13 -0500


Sent to CCL by: "Osama T Akoubeh" [dolkeen%x%hotmail.com]
Hi
Anyone can help to select best functional method , basis set and scale factor to estimate enthalpy of formation for triethyl Arsine As(C2H5)3 and Cacodyl As2(CH3)4

Thanks


From owner-chemistry@ccl.net Tue Nov 30 14:19:00 2010
From: "Aurora E Clark auclark-x-wsu.edu" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL: Software for 2D structure determination from empirical formulas
Message-Id: <-43246-101130141735-24848-cnNZFYUuqBtatJ7BIzaqNw~!~server.ccl.net>
X-Original-From: "Aurora E Clark" <auclark a wsu.edu>
Date: Tue, 30 Nov 2010 14:17:32 -0500


Sent to CCL by: "Aurora E Clark" [auclark]![wsu.edu]
Hello CCl'ers;

I am interested to know if there is any available software that if given an empirical formula, can output 
all potential molecular formulas (2D connectivities) that conform to  chemical rules regarding bonding 
and valence?

Thank you;
Aurora


From owner-chemistry@ccl.net Tue Nov 30 21:13:00 2010
From: "Zijun Yu zjyu.:.lamar.colostate.edu" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL:G: problem about casscf calculation
Message-Id: <-43247-101130173325-25539-ee9Z4tw7a2KL1DO1P/sxVQ_._server.ccl.net>
X-Original-From: "Zijun  Yu" <zjyu:lamar.colostate.edu>
Date: Tue, 30 Nov 2010 17:33:20 -0500


Sent to CCL by: "Zijun  Yu" [zjyu||lamar.colostate.edu]
Hi All,
I perform a CASSCF(14,11) calculation to serach the conical intersection. 
My input file is as below:

%chk=NM.chk
%mem=4000MB
%nprocshared=4
# casscf(14,11,nroot=2)/6-31g(d) guess=read pop=full gfinput nosymm scf=(maxcycle=900) opt=(conical,maxcycle=500)


output file:

Total number of active electrons   14
Total number of active orbitals    11
Number of Alpha electrons           7
Number of Beta electrons            7
IEnd,MeIgot for IE vector         7         7
Number of Alpha strings                 330
Number of Beta  strings                 330
Number of configurations               54615
SME calculated on fly
RWF file will be        16          Words long
Len28=          16 LenMCI=          30.
MCSCF will prepare Gradient Dif. and Deriv. Cps.
Enter MCSCF program.
NO. OF ORBITALS = 66     NO. OF CORE-ORBITALS =  9
NO. OF VALENCE-ORBITALS = 11      NO. OF VIRTUAL-ORBITALS = 46
USED ACCURACY IN CHECKING CONVEGERGENCE =  1.00D-08
Memory needed for Incore Integrals:               7148394
Memory needed for direct integral evaluation:               4634616
Integrals KEPT IN MEMORY
IBUJAK length=               1845591
Integral file not found: evaluate integrals 
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
First order MCSCF but last itn is Quadratic
GetSCM:  Allocation for  REFSC failed:
Core=46912516321296 Need=4476969654 GauSpace=46912516321296 MaxMem=524288000 Avail=524288000.
Error termination via Lnk1e in /usr/apps/chemistry/gaussian/g03/g03/l510.exe at Tue Nov 30 12:43:52 2010.
Job cpu time:  0 days  0 hours  0 minutes 14.6 seconds.
File lengths (MBytes):  RWF=   43 Int=    0 D2E=    0 Chk=   10 Scr=    1

Does it mean that the mem is not eough? Or how much mem I should allocate?
Thanks a lot
Zijun Yu
Department of chemistry
Colorado State university
Fort Collins, CO