Invalid shell type specified in basis
Posted: Wed Jul 12, 2017 1:37 pm
Dear All
I have computed the anionic form of the Lithium atom by MCSCF with 4 electron and 9 orbitals by the Gamess package. However, there is an error about the basis set. I could not find similar problem in the previous topics. I pasted the input file of the gamess and the last line of the CASINO output as the follows. I used aug-cc-pvtz basis set.
any help would be appreciated.
#################### input###################
$bASIS GBASIS=acct $END
$CONTRL
SCFTYP=MCSCF
RUNTYP=ENERGY
MAXIT=99
MULT=1 ICHARG=-1
ISPHER=1
casino=.true.
$END
$MCSCF finci=MOS $END
$QMCWFN dettol=0.00001 $END
$GUESS GUESS=MOREAD NORB=10 $END
$DET NACT=9 NELS=4 $END
$DATA
Li
C1
Li 3.0 0.00000 0.00000 0.00000
$END
#################out##########################
143 -1.0000000000E-05 2 Free
144 -1.0000000000E-05 2 Free
145 -1.0000000000E-05 2 Free
146 -1.0000000000E-05 2 Free
147 1.0000000000E-05 2 Free
148 1.0000000000E-05 2 Free
149 -1.0000000000E-05 2 Free
150 -1.0000000000E-05 2 Free
151 -1.0000000000E-05 2 Free
152 -1.0000000000E-05 2 Free
Excitation specifications (see manual):
No excitations specifed.
Reading Gaussian wave function and associated data
==================================================
Title : TITLE
Generating code : GAMESS
Method : MCSCF
DFT functional : NONE
Periodicity : 0 (molecule)
Spin restricted? : Yes
Total number of electrons : 4
Basis set information
Number of atoms : 1
Number of shells : 14
Number of basis fns : 46
Number of primitives : 32
Highest ang momentum : 4
ERROR : READGW
Invalid shell type specified in basis (s,sp,p,d,2s,3p only in GAMESS).
CASINO internal traceback:
Problem detected at SETUP
Called from MAIN
------------------------------------------------------------------------------
--Job's stderr--
I have computed the anionic form of the Lithium atom by MCSCF with 4 electron and 9 orbitals by the Gamess package. However, there is an error about the basis set. I could not find similar problem in the previous topics. I pasted the input file of the gamess and the last line of the CASINO output as the follows. I used aug-cc-pvtz basis set.
any help would be appreciated.
#################### input###################
$bASIS GBASIS=acct $END
$CONTRL
SCFTYP=MCSCF
RUNTYP=ENERGY
MAXIT=99
MULT=1 ICHARG=-1
ISPHER=1
casino=.true.
$END
$MCSCF finci=MOS $END
$QMCWFN dettol=0.00001 $END
$GUESS GUESS=MOREAD NORB=10 $END
$DET NACT=9 NELS=4 $END
$DATA
Li
C1
Li 3.0 0.00000 0.00000 0.00000
$END
#################out##########################
143 -1.0000000000E-05 2 Free
144 -1.0000000000E-05 2 Free
145 -1.0000000000E-05 2 Free
146 -1.0000000000E-05 2 Free
147 1.0000000000E-05 2 Free
148 1.0000000000E-05 2 Free
149 -1.0000000000E-05 2 Free
150 -1.0000000000E-05 2 Free
151 -1.0000000000E-05 2 Free
152 -1.0000000000E-05 2 Free
Excitation specifications (see manual):
No excitations specifed.
Reading Gaussian wave function and associated data
==================================================
Title : TITLE
Generating code : GAMESS
Method : MCSCF
DFT functional : NONE
Periodicity : 0 (molecule)
Spin restricted? : Yes
Total number of electrons : 4
Basis set information
Number of atoms : 1
Number of shells : 14
Number of basis fns : 46
Number of primitives : 32
Highest ang momentum : 4
ERROR : READGW
Invalid shell type specified in basis (s,sp,p,d,2s,3p only in GAMESS).
CASINO internal traceback:
Problem detected at SETUP
Called from MAIN
------------------------------------------------------------------------------
--Job's stderr--