[molpro-user] Print table without column headers
Martin Beseda
martin.beseda at vsb.cz
Wed Oct 4 13:13:50 CEST 2017
Hello,
i'd like to print my tables without column headers. I've found the
parameter "noprint" in the user guide
<https://www.molpro.net/info/2015.1/doc/manual/node97.html>, so I tried
to use it like this:
***,N2
memory,256,m;
gthresh,energy=1.0d-10
RRN=1.103816d0
RINI=1.0d0
RINC=-0.01d0
RNMB=20
$mybases=[cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z, aug-cc-pVDZ,
aug-cc-pVTZ, aug-cc-pVQZ, aug-cc-pV5Z, aug-cc-pV6Z]
!===============
PROC CalcEnergs
!===============
DO baseind=1,#mybases
DO i=1,RNMB
!
RR=(RINI+i*RINC)/2.0d0
dist(i)=RR*2.0d0
basis=mybases(baseind)
!
symmetry,x,y,z
!
geometry={
ang
N 0.0d0 0.0d0 -RR
N 0.0d0 0.0d0 RR
}
!
WF,NELEC=14
rhf
rccsd(t),maxit=200
!
energ(i)=energy
!
printbases(i)=$mybases(baseind)
ENDDO
table,printbases,dist,energ
print,table
noprint,heading,title
type,csv
save,energs_n2
ENDDO
!
ENDPROC
!=============
! CALCULATION
!=============
CalcEnergs
---
But the header is still included in the output file. What am I doing wrong?
Thank you very much.
Best regards,
Martin Beseda
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