[molpro-user] Defining the Wavefunction/running triplet state energy calcs

[Alan Chien]

Hello again, still testing Molpro with ethylene test cases, and I've been
spending some time trying to calculate triplet state energies w/ MP2.

The problem is that I keep running into seg faults at the start of the RMP2
calc. I think it has something to do with how I define the wave function,
but as I never had to do that in qchem, I'm sort of at a loss. In
particular, I am quite confused about the symmetry option of the WF card.
I'm not sure if I need it or not for calculating the triplet state energy.
ANd if I do need it, I'm really not quite sure what number would correspond
to the ground triplet state of ethylene.

Below is my mol pro input and the analogous qchem input.

Any help is appreciated,
ALan Chien

-------------------------------------------
Molpro input
-------------------------------------------
***, Ethylene Test
geometry={
C       -2.0293377388      1.5831581629      0.0000000000
C       -0.6979276316      1.6261615210     -0.0000000000
H       -2.5974389181      2.2373976708      0.6547741027
H       -2.5540361699      0.8936222030     -0.6547741027
H       -0.1732292005      2.3156974809      0.6547741027
H       -0.1298264523      0.9719220131     -0.6547741027
}
basis=VTZ
{hf;wf,spin=2}
{rmp2;core}     !core so that core electrons are correlated so I can check
energies with below qchem input, which automatically correlates core
electrons
-------------------------------------------


-------------------------------------------
Qchem input
-------------------------------------------
$molecule
0 3
C       -2.0293377388      1.5831581629      0.0000000000
C       -0.6979276316      1.6261615210     -0.0000000000
H       -2.5974389181      2.2373976708      0.6547741027
H       -2.5540361699      0.8936222030     -0.6547741027
H       -0.1732292005      2.3156974809      0.6547741027
H       -0.1298264523      0.9719220131     -0.6547741027
$end

$rem
Exchange HF
Correlation MP2

basis cc-pvtz

symmetry false
sym_ignore true
unrestricted false

jobtype sp

$end
-------------------------------------------
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