[molpro-user] Molpro input, look-ahead semantics

[Bastiaan J. Braams]

Dear Molpro Users,

I'm confused about the semantics of Molpro input.  I'm using straight
line code, and I know that there are situations where the meaning of a
certain command, say rccsd(t), depends on parameters in later lines,
but I never know when and to what extent that is the case.  Here is an
example.  It may be a silly calculation, fci on a vdz basis, but it
runs quickly and shows the point.

***, ENERGY FOR O1+ doublet, various states and methods
memory,84,m
punch,mpsp.pun,new
geomtyp=xyz
geometry
x,y,z;mass
  1
  null
O     0.0  0.0  0.0
end
basis=vdz
uhf;wf,charge=1,sym=1,spin=1
uccsd(t)
fci
uhf;wf,charge=1,sym=2,spin=1
uccsd(t)
fci
uhf;wf,charge=1,sym=3,spin=1
uccsd(t)
fci
---

I wanted to do states 1.1, 1.2, and 1.3 in sequence, and then uhf,
uccsd(t), and fci for each of those states.  Here is the output.

***       ENERGY FOR O1+ DOUBLET, VARIOUS STATES AND METHODS
TIME       23-Feb-0  14:38:25 
ATOM  1  O      8.00         0.00000000     0.00000000     0.00000000
UHF STATE 1.1 ENERGY       -73.48826454
UHF STATE 1.1 DIPOLM         0.00000000     0.00000000     0.00000000
UCCSD STATE  1.1 ENERGY    -73.63871764
UCCSD(T) STATE  1.1 ENER   -73.64907532
FCI STATE 1.2 ENERGY       -74.30423008
UCCSD STATE  1.1 ENERGY    -73.63871764
UCCSD(T) STATE  1.1 ENER   -73.64907532
FCI STATE 1.3 ENERGY       -74.30423106
UCCSD STATE  1.1 ENERGY    -73.63871764
UCCSD(T) STATE  1.1 ENER   -73.64907532
FCI STATE 1.1 ENERGY       -73.65304125
---

So the first FCI command seems to "eat up" the second uhf command and
compute the 1.2 state, the second fci commands eats the third uhf, and
the final fci command then computes the 1.1 state.  And we don't get
to see the uhs results for states 1.2 and 1.3.  I don't mind it, but
it bothers me that I don't understand the rules.

Bas
--
Bastiaan J. Braams
braams at mathcs.emory.edu
Emory University, Atlanta, GA