chemshell_qchem / blob
1 Initialising ChemShell 3.4.1 on linux
2 z_create/======================================== Tstep: 0.0 Ttot: 0.0 ==
3 z_to_c/========================================== Tstep: 0.0 Ttot: 0.0 ==
4 energy/========================================== Tstep: 0.0 Ttot: 0.0 ==
5 energy/qchem/==================================== Tstep: 0.0 Ttot: 0.0 ==
6 No explicit grid argument given in qchem.tcl -- using default for accuracy=medium: grid='1'
8 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
9 ChemShell/QChem interface $Revision: 1.7 $
10 Basis set : From ChemShell library, request { 3-21g * }
11 Starting qchem
12 mode = energy
13 energy = e
14 hamiltonian = hf
15 accuracy = medium
16 grid = 1
17 coords = c
18 listing file = qchem.log
19 memory allocation = 2000
20 SCF convergence = 6
21 Allowed cycles for SCF = 64
22 Add more rem variables add =undefined
23 use initial guess for the wavefunction
24 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
25 Assigned basis 3-21g for Symbol= o (Z= 8)
26 Assigned basis 3-21g for Symbol= h (Z= 1)
27 You did not specify a purecart flag: Use sets by harmonic flag or default
28 coords=c nbq=0
29 energy/qchem/[qchem]============================= Tstep: 0.0 Ttot: 0.1 ==
30 /home/denis/work/chemshell-3.3.2_suite/qchem.pittsburgh_2010_05_09/exe/qcprog.exe .qchem.com.3721.qcin.1 /home/denis/scr/qchem.scr/
31 energy/qchem/[qchem exit 0]====================== Tstep: 0.3 Ttot: 0.4 ==
32 -----------------------------------------------------------------------------------
33 Energy ( qchem): -75.582915 (a.u.)
34 -----------------------------------------------------------------------------------
35 get_matrix_element/============================== Tstep: 0.0 Ttot: 0.4 ==
36 Energy test ok
37 ChemShell exiting code 0
