Multiwfn forum

NickD

Member

Registered: 2019-01-24

Posts: 16

Multiwfn 3.8 (win version)-GAMESS-US NPRINT error

Hello

I am trying to read a GAMESS-US output file and I get an error as

ading basis set definition...
Loading orbitals...
Error: Unable to find orbital coefficients field! The NPRINT parameter must be set to default value

However, I have not used the NPRINT command in my input file. This means its should be the default value of 7. This is verified in the output.

$CONTRL OPTIONS
     ---------------
SCFTYP=RHF          RUNTYP=ENERGY       EXETYP=RUN
MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE
DFTTYP=PBE0         TDDFT =NONE
MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE
PP    =READ         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
ISPHER=       1     NOSYM =       0     MAXIT =     200     UNITS =ANGS
PLTORB=       F     MOLPLT=       F     AIMPAC=       T     FRIEND=
NPRINT=       7     IREST =       0     GEOM  =INPUT
NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

Not sure what is wrong here.

Thanks-Nick

MoS2-vacS2_ver2_water6-atomrem-hole2-VER2.inp.gms.zip

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,833

Website

Re: Multiwfn 3.8 (win version)-GAMESS-US NPRINT error

Your task hasn't normally finished, therefore the orbital expansion coefficient matrix has not been outputted yet.