<![CDATA[Multiwfn forum / Multiwfn 3.8 (win version)-GAMESS-US NPRINT error]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=396 The most recent posts in Multiwfn 3.8 (win version)-GAMESS-US NPRINT error. Thu, 24 Sep 2020 01:19:39 +0000 FluxBB <![CDATA[Re: Multiwfn 3.8 (win version)-GAMESS-US NPRINT error]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1374#p1374

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

dummy@example.com (sobereva) Thu, 24 Sep 2020 01:19:39 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1374#p1374
<![CDATA[Multiwfn 3.8 (win version)-GAMESS-US NPRINT error]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1373#p1373

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

dummy@example.com (NickD) Wed, 23 Sep 2020 15:59:22 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1373#p1373
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