[molpro-user] Energies of different states with MCSCF.
michael.banck at ch.tum.de
Tue Oct 28 20:14:12 GMT 2014
On Tue, Oct 28, 2014 at 09:38:07AM +0000, Andy May wrote:
> According to the manual:
> the state directive for multi takes just a single argument, so probably
> the second argument is simply ignored.
> On 05/10/14 14:52, Dawid das wrote:
>> Dear molpro users,
>> Can anyone explain to me why I get exactly the same energy when I use either
>> state, 1, 1
>> state, 1, 2
>> Just look at my output files with inputs differing only with this state
>> What I expect is to get the energy and wavefunction of states 1 and 2,
>> respectively for above inputs.
As an aside, I believe
will get you the energies of states 1 and 2, respectively.
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