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: 1,773

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.