I have one question. I have installed chemps2 and psi4conda separately.
I would like to generate a matrix element for chemps2 using psi4conda.
In the psi4conda I have the following directories.
bin/ compiler_compat/ condabin/ conda-meta/ envs/ etc/ include/ lib/ share/ shell/ ssl/ x86_64-conda_cos6-linux-gnu/.
But I am unable to generate the matrix element here using the following command
psi4 --new-plugin fcidump
So if could you please help me in this regard then it would be very helpful.
Thanks in advance for the help.
Hi hokru,
Thanks for your answer and I have seen the link.
But still I have confusion and I am unable to make it.
I have following input file and I would like to get matrix element for this case.
molecule N2 {
N 0.0000 0.0000 0.0000
N 0.0000 0.0000 2.1180
units au
}
sys.path.insert(0, './..')
import fcidump
set basis cc-pVDZ
set reference rhf
set scf_type PK
set e_convergence 1e-12
set d_convergence 1e-12
set ints_tolerance 0.0
set fcidump dumpfilename N2.ccpvdz.fcidump
energy('fcidump')
In the psi4conda in the following directory
psi4conda/share/psi4/samples/chemps2/
I tried with command psi4 input.dat (above input).
What psi4 version are you using? Below input works for current 1.3.2
The energy function needs to return its wavefunction object, which you input into the fcidump function.
Like this:
molecule N2 {
N 0.0000 0.0000 0.0000
N 0.0000 0.0000 2.1180
units au
}
set basis cc-pVDZ
set reference rhf
set scf_type PK
set e_convergence 1e-12
set d_convergence 1e-12
set ints_tolerance 0.0
e,wfn = energy('hf',return_wfn=True)
fcidump(wfn,fname='N2.ccpvdz.fcidump')
Hi hokru,
Thanks for your quick answer.
After posting my question, I also did a try in the same way you mentioned and It works fine.
By the way, I have installed the binary version Psi4conda-1.3.2-py36-Linux-x86_64.sh.
Thanks!
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Hi hokru,
I have another confusion, for the water molecule in the input file it is written as
set restricted_docc [ 1 , 0 , 0 , 0 ]
set active [ 5 , 0 , 4 , 2 ]
As water molecule is under c2v symmetry with the irreducible representations A1, A2, B1, B2.
But how these numbers are chosen for these irreducible representations?
Thanks for the time and answer!