[molpro-user] Table of output data incomplete
Sunil
sunil.phys at gmail.com
Thu Jun 18 07:50:27 BST 2009
Hi,
I was trying to calculate the potential energy surface of CO2 using the
input given below. The program calculates the energy for all the pairs of
C-O distances mentioned in the input. Thus it is expected that the table of
output data contains energies calculated up to C-O distant pair rco1=3.08
and rco2=3.08. However table is incomplete; it outputs energies only up to
rco1=2.58 and rco2=1.10. It seems that the table can output only up to a
certain number of data points. I am using 2002.6 version of MOLPRO. Could
anyone please let me know why this happens?
***,CO2 PE curve,
memory,64,m
print basis, orbitals, civector
geomtyp=zmat
geometry
ang
x,y
C
O1 C rco1(i)
O2 C rco2(i) O1 oco
end
oco = 180 Degree
r1(0) = 0.900
r2(0) = 0.900
do k=1,50
if (k.lt.30) then
dr = 0.02
else if (k.lt.40) then
dr = 0.05
else
dr = 0.1
endif
r1(k)=r1(k-1)+dr
r2(k)=r2(k-1)+dr
enddo
basis =
vqz, !
Basis set specification
i=0
do k=1,#r1
do l=1,k
i=i+1
rco1(i)=r1(k)
rco2(i)=r2(l)
hf
enhf(i)=energy,
enddo
enddo
table rco1,rco2,enhf
head R1,R2,SCF
save co2.tab
Title Results for CO2
---
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090618/02134a37/attachment.html>
More information about the Molpro-user
mailing list