Hello everyone.
I am performing a casscf calculation of an organic molecule containing 43 atoms in gaussian 09 (rev. D01), and realized that the job ended well, but did not showed the one electron matrix before the `population analyses`. This is the second time I perfom this calculation, since in the first one the one electron matrix showed some orbitals to be doubled occupied. Therefore, I altered these orbitals and performed the current analyses, but now I cannot verify it.
The input was the following:
%oldchk=old.chk
%chk=new.chk
%nproc=16
%mem=16GB
# casscf(12,12,NRoot=2)/6-31+g(d,p) geom=check guess=(read,alter) pop=naturalorbital iop(5/13=1)
conformer 1
1 1
73,23
75,25
76,51
80,94
81,99
82,100
83,101
84,102
85,104
--Link1--
%oldchk=new.chk
%chk=newest.chk
%nproc=16
%mem=16GB
# casscf(12,12,NRoot=3)/6-31+g(d,p) geom=check guess=read pop=naturalorbital iop(5/13=1)
conformer 1
1 1
Thank you.
Hi André,
In order to get the one-electron density matrix from CASSCF calculation in Gaussian, you need to add #P in the route section before CASSCF command. So this means that your input should be:
#P casscf(12,12,NRoot=3)/6-31+g(d,p) geom=check guess=read pop=naturalorbital iop(5/13=1)
Note that #P also gives more information like final eigenvectors and eigenvalues in addition to the one-electron density matrix.
Hope that helps
Dear Mr. Zandkarimi ,
Thank you for you answer.
It will really help me for the next calculations. But do you know if I can obtain the Matrix from .chk file of the calculations I already did? Or I'll have to redo the calculations?
You can get the information out of the .chk file using chkchk command:
chkchk file.chk
To get the geometry, AO, and MO you can use this:
chkchk -p file.chk
As far as I know it does not give you the one-electron density matrix directly and you might need to construct it manually using MOs. It might be better to restart the calculation using your final result as your initial guess which makes the calculations much faster.
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