hello,
I have strange results for the La atoms with the ZORA/QZ4P basis set

First the DIRAC output gives strange low energy eigenvalue for the f empty
shells and this message TOO many nodes:

 DIRAC 2003.01 RunTime: Feb20-2004 16:08:48
1
 LANTHANUM ATOM all electron RELATIVISTIC
 N J RN H ZN XION ANUC
 1000 22100.00000000 54.23252343 57.00000000 0.00000000 138.920000
  PH PHI EPS DEL DELRVR
  0.30 0.30 2500.00 0.00001000 0.00001000
 IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR
   1 300 0 0 0 0 0
   XALPHA XLATTER RNUC
  0.70000000 0.00000000 0.00000000
   XN XL XJ XE XZ XDELL
  1.0 0.0 0.5 -2600.000 2.000 0.00000
  2.0 0.0 0.5 -425.000 2.000 0.00000
  2.0 1.0 0.5 -425.000 2.000 0.00000
  2.0 1.0 1.5 -425.000 4.000 0.00000
  3.0 0.0 0.5 -100.000 2.000 0.00000
  3.0 1.0 0.5 -100.000 2.000 0.00000
  3.0 1.0 1.5 -100.000 4.000 0.00000
  3.0 2.0 1.5 -80.000 4.000 0.00000
  3.0 2.0 2.5 -80.000 6.000 0.00000
  4.0 0.0 0.5 -22.000 2.000 0.00000
  4.0 1.0 0.5 -20.000 2.000 0.00000
  4.0 1.0 1.5 -20.000 4.000 0.00000
  4.0 2.0 1.5 -11.000 4.000 0.00000
  4.0 2.0 2.5 -11.000 6.000 0.00000
  5.0 0.0 0.5 -3.000 2.000 0.00000
  5.0 1.0 0.5 -2.200 2.000 0.00000
  5.0 1.0 1.5 -2.200 4.000 0.00000
  4.0 3.0 2.5 -1.000 0.000 0.00000
  4.0 3.0 3.5 -1.000 0.000 0.00000
  5.0 2.0 1.5 -0.500 1.000 0.00000
  5.0 2.0 2.5 -0.500 0.000 0.00000
  6.0 0.0 0.5 -0.200 2.000 0.00000
 ICORP= 0 NPCL= 0 DEMP=0.00 PEPS=0.000000
 R(1)= 0.1000000E-05 D= 0.1018610E+01 RNUC= 0.0000000E+00
 TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1719508E+00 -0.1687851E+00 -0.1656195E+00
 TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1609952E+00 -0.1580193E+00 -0.1550434E+00
 TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1691465E+00 -0.1642969E+00 -0.1594473E+00
 TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1583823E+00 -0.1535950E+00 -0.1488077E+00
 TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1616271E+00 -0.1568182E+00 -0.1520094E+00
 TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1510701E+00 -0.1462256E+00 -0.1413810E+00
 TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1568558E+00 -0.1522115E+00 -0.1475672E+00
 TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1463452E+00 -0.1417534E+00 -0.1371616E+00
 TOO MANY NODES 5.0 4.0 3.0 2.5 -0.1538529E+00 -0.1518394E+00 -0.1498258E+00
 TOO MANY NODES 5.0 4.0 3.0 3.5 -0.1434291E+00 -0.1412353E+00 -0.1390416E+00
 converged at cycle 45 DENSITY AVERAGING 0.1536
  MAXIMUM ERROR IN R.V(R) IS 0.79502739E-05
 Q,EY,EV,EZ,ESUM,ETOT,RHO 0.570000E+02 -0.268858E+03 -0.143679E+05
-0.206761E+05 -0.527389E+04 -0.849520E+04 0.102406E-04
 
 
 DIRAC CALCULATION
1 LANTHANUM ATOM all electron RELATIVISTIC
 
 
 EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0.
NUCLEAR RADIUS= 0.000E+00
ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV.
 
  1S1/2 1.0 0.0 0.5 2.000 -0.1422330E+04 0.5173691E-04
  2S1/2 2.0 0.0 0.5 2.000 -0.2264683E+03 0.4168566E-04
  2P1/2 2.0 1.0 0.5 2.000 -0.2137167E+03 0.4362626E-04
  2P3/2 2.0 1.0 1.5 4.000 -0.1985307E+03 0.4292648E-04
  3S1/2 3.0 0.0 0.5 2.000 -0.4843116E+02 0.2649627E-04
  3P1/2 3.0 1.0 0.5 2.000 -0.4303720E+02 0.2728922E-04
  3P3/2 3.0 1.0 1.5 4.000 -0.4007676E+02 0.2653231E-04
  3D3/2 3.0 2.0 1.5 4.000 -0.3058853E+02 0.2852151E-04
  3D5/2 3.0 2.0 2.5 6.000 -0.2995388E+02 0.2825535E-04
  4S1/2 4.0 0.0 0.5 2.000 -0.9748671E+01 0.1374589E-04
  4P1/2 4.0 1.0 0.5 2.000 -0.7761730E+01 0.1345308E-04
  4P3/2 4.0 1.0 1.5 4.000 -0.7126990E+01 0.1291992E-04
  4D3/2 4.0 2.0 1.5 4.000 -0.3861952E+01 0.1206701E-04
  4D5/2 4.0 2.0 2.5 6.000 -0.3751700E+01 0.1190214E-04
  5S1/2 5.0 0.0 0.5 2.000 -0.1405674E+01 0.4794592E-05
  5P1/2 5.0 1.0 0.5 2.000 -0.8623390E+00 0.4126173E-05
  5P3/2 5.0 1.0 1.5 4.000 -0.7680189E+00 0.3868242E-05
  4F5/2 4.0 3.0 2.5 0.000 -0.1491505E+00 0.8158603E-05
  4F7/2 4.0 3.0 3.5 0.000 -0.1388007E+00 0.8067015E-05
  5D3/2 5.0 2.0 1.5 1.000 -0.9371587E-01 0.1983177E-05
  5D5/2 5.0 2.0 2.5 0.000 -0.8689761E-01 0.1913242E-05
  6S1/2 6.0 0.0 0.5 2.000 -0.1153200E+00 0.9074530E-06
 
 
                                        NUCLEAR CHARGE= 57.000000
                            INTEGRAL OF CHARGE DENSITY= 57.000000
                                                                                              

second the CREATE La gives also The good electronic configuration but the f
shells are low in energy:
(INPUT FILE)
Create La file=/users/vetere/adfhome/atomicdata/ZORA/QZ4P/La
relativistic ZORA
Corepotentials t12.rel &
  La 1
End
End Input

OUTPUT

 Orbital Energies, all Irreps
 ========================================
 
 Irrep no. (spin) Occup E (au) E (eV)
 ---------------------------------------------------------------------------
 S 1 2.00 -0.14208350414595E+04 -38662.9044
 S 2 2.00 -0.22620322875923E+03 -6155.3056
 P 1 6.00 -0.20279011623360E+03 -5518.2021
 S 3 2.00 -0.48375795776884E+02 -1316.3729
 P 2 6.00 -0.40905702459870E+02 -1113.1013
 D 1 10.00 -0.30162178552897E+02 -820.7550
 S 4 2.00 -0.97588800629587E+01 -265.5527
 P 3 6.00 -0.73280604903726E+01 -199.4068
 D 2 10.00 -0.38137776166791E+01 -103.7782
 S 5 2.00 -0.14351585059352E+01 -39.0527
 P 4 6.00 -0.82562623456766E+00 -22.4664
 F 1 0.00 -0.17078105934360E+00 -4.6472
 S 6 2.00 -0.14000903403834E+00 -3.8098
 D 3 1.00 -0.11786817429409E+00 -3.2074
 P 5 0.00 -0.51112047775327E-01 -1.3908
 S 7 0.00 0.24533275409886E-02 0.0668
 D 4 0.00 0.36558281039885E-01 0.9948

What is the problem?

Thank you for the help
valentina

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Received on 2004-02-25 16:19:10