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Revision 3 as of 2015-12-07 18:27:51

location: CCSD and CCSD(T)

CCSD without spin-orbit couplings

$COMPASS    
Title    
 CH2O+ Molecule test run    
Basis    
 6-31g
Geometry    
 H 0. 0.0 0.0 
 F 1. 0.0 0.0 
END geometry    
$END    
    
$XUANYUAN
scalar
heff
0 # non-relativistic
$END

$SCF
RHF
charge
0
spin
1
THRESHCONV
1.d-14 1.d-10
$END

$TRAINT
orbi
hforb
$END

$CCSDSO
itriple
1
ifdebug
0
maxTcyc
100
threshT
12
lscalar
$END

Results: 

      T1 Diagnostic =   8.9274007366236547E-003
        E(SCF)            =     -99.977636678624
        E(CCSD)           =    -100.113388640000
 SO-CCSD calculation finish at: Mon Dec  7 13:26:53 2015
 Total cpu time for CCSD calculation   :      0.0727 seconds
                0.07 seconds walltime passed

 SCF  ENERGY:  -99.977636678624
 CCSD ENERGY:   -0.135751961376 -100.113388640000

 CCSD(T) calculation starts!
        E4T (T(CCSD))     =      -0.000922841190
        E5ST              =       0.000159516908
        E(T(CCSD))        =      -0.000763324282
        E(CCSD + T(CCSD)) =    -100.114151964282
 CCSD(T) calculation finish at: Mon Dec  7 13:26:53 2015
 Total cpu time for triple calculation :      0.0197 seconds
                0.02 seconds walltime passed


 [ccsdso_calculation] 
  Escf    =      -99.9776366786
  Eccsd   =     -100.1133886400   Ecorr=       -0.1357519614
  Eccsd(t)=     -100.1141519643   Ecorr=       -0.1365152857