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LMOEDA fails with ECPs #3

Open mrat1618 opened 5 years ago

mrat1618 commented 5 years ago

LMOEDA calculations fail when using a basis set with pseudo-potentials. Input file can be found here and the error looks like this:

          -----------------------
          MP2 CONTROL INFORMATION
          -----------------------
          NACORE =        9  NBCORE =        9
          LMOMP2 =        F  AOINTS = DUP     
          METHOD =        2  NWORD  =               0
          MP2PRP =        F  OSPT   = NONE    
          CUTOFF = 1.00E-09  CPHFBS = BASISAO 
          CODE   = IMS     

          NUMBER OF CORE -A-  ORBITALS =     9
          NUMBER OF CORE -B-  ORBITALS =     9
          NUMBER OF OCC. -A-  ORBITALS =    10
          NUMBER OF OCC. -B-  ORBITALS =    10
          NUMBER OF MOLECULAR ORBITALS =     0
          NUMBER OF   BASIS  FUNCTIONS =     0

 ***ERROR*** MP2 HAS NO VIRTUAL ORBITALS.
 INCONSISTENT INPUT PARAMETERS IN -$MP2- . NACORE,NBCORE,NORB =     9    9    0

Sample input file:

 $contrl scftyp=rhf mplevl=2 runtyp=eda icharg=+2 pp=read ispher=1 $end
 $basis basnam(1)=mon1, mon2o, mon2h, mon2h $end
 $guess guess=huckel $end

 $lmoeda matom(1)=1,3 mcharg(1)=+2,0 mmult(1)=1,1 supbas=.TRUE. $end
 $contrl nosym=1 $end
 $system mwords=100 timlim=123456 $end

 $data
Pb-H2O LMOEDA test
C1
Pb  82.0  0.00000000  0.00000000  0.00000000
......
 $end
 $mon1
!   Pb aug-cc-pVQZ-PP
LEAD
S   10
  1   9368.3300000              0.0000140        
......
 $end
!   water O aug-cc-pVQZ
 $mon2o
ACCQ

 $end
!   water H aug-cc-pVQZ
 $mon2h
ACCQ

 $end
 $ecp 
PB-ECP GEN     60     4
2      ----- g-ul potential     -----
   -9.0966650        2      5.6915770        
  -11.5319960        2      5.7155670        
......
 $end

tried in both 30 SEPT 2017 (R2) and 02 AUG 2018 (R2) versions. But error persists. Also had a discussion in GAMESS forum a while ago link