Hi,
You can get them in scientific notation by using matrop:
for example:
hf;save,2100.2;
matrop
load,2100.2,orb
print,2100.2
regards,
Kirk Peterson
On Aug 10, 2004, at 4:22 AM, Fabio Mariotti wrote:
A work around to get a bit more precision (not yet scientific
notation)
could be to generate a molden file with the command
put,molden,molden.mld;
It generates a file with basis sets and MO coefficients, but it
doesn't
work for all the basis sets (at least in my case it doesn't print
aug-cc-pVQZ)
and you should check which orbitals are actually printed.
Best
Fabio
Evans, Dr C.J. wrote:
Hello All,
Is there anyway of printing the orbital coefficients in scientific
format (i.e. 1.140423456E-01). The default for 'print,orbitals' looks
like this: Orb Occ Energy Couls-En Coefficients
1.1 2 -40.4672 -103.3460 0.000000 0.000002 0.000009 ...
0.114042 0.225238 0.337700 ...
0.000057 -0.000024 0.000006 ...
-0.000039 -0.000002 -0.000003 ... ...
.... ...
As you can see values like 0.000057 and -0.000024 are not very
useful!!
Any help will be much appreciated.
Cheers
Dr Corey Evans
Department of Chemistry
University of Leicester
Leicester, LE1 7RH, UK
phone (office): +44 (0)116 252 2088 Fax. : +44 (0)116 252
3789
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Dr. F.Mariotti - [EMAIL PROTECTED]
ETH Zurich - Honggerberg, Zurich, Switzerland
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