Alex Granovsky
gran@classic.chem.msu.su
I fixed missed $end in your input, generated orbitals for three-state
sa-casscf, and ran two-state and five-state jobs using these orbitals.
I cannot confirm that CASSCF energies are the same.
For two-state SA-CASSCF:
FINAL MCSCF ENERGY IS -248.1545279418 AFTER 15 ITERATIONS
-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
STATE # 1 ENERGY = -248.156145506
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
51 -0.942722 221100
55 0.060463 121101
59 0.107271 121101
62 0.062682 022101
68 -0.100803 021102
71 -0.111556 211110
87 -0.194449 211110
109 -0.139984 201120
127 0.075022 211200
STATE # 2 ENERGY = -248.152910378
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.961798 222000
5 0.133538 220002
10 0.070634 022002
34 0.098154 202020
52 -0.063677 212100
89 -0.050022 202110
129 0.174534 202200
-----------------------------------------------------------------------
*** MC-XQDPT2 ENERGIES ***
-----------------------------------------------------------------------
STATE 1ST ORDER 2ND ORDER
1 E(MCSCF)= -248.1561455060 E(MP2)= -248.9079919760
2 E(MCSCF)= -248.1529103775 E(MP2)= -248.9047150085
-----------------------------------------------------------------------
For averaging over five states:
FINAL MCSCF ENERGY IS -248.0521602867 AFTER 12 ITERATIONS
-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
STATE # 1 ENERGY = -248.160581722
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
51 -0.938413 221100
55 0.078696 121101
59 0.106778 121101
62 0.067525 022101
68 -0.106713 021102
71 -0.122049 211110
87 -0.192858 211110
109 -0.141389 201120
127 0.083731 211200
STATE # 2 ENERGY = -248.142663331
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.961168 222000
5 -0.140032 220002
10 -0.074236 022002
34 -0.096614 202020
52 0.052533 212100
129 -0.180044 202200
STATE # 3 ENERGY = -248.034961487
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
11 0.594309 221010
15 -0.051170 121011
19 -0.068569 121011
28 0.068025 021012
32 -0.211827 211020
71 -0.069418 211110
127 0.715312 211200
136 -0.091056 111201
139 0.050888 012201
144 -0.080666 011202
149 -0.209935 201210
STATE # 4 ENERGY = -247.996749751
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
53 -0.758161 122100
55 0.129638 121101
57 0.442667 220101
59 0.302257 121101
62 -0.106562 022101
64 0.158318 120102
73 0.098070 112110
75 0.057152 210111
90 -0.159442 112110
92 0.092872 210111
96 0.054112 111111
112 0.114868 102120
117 0.067192 200121
STATE # 5 ENERGY = -247.925845142
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 -0.179547 221001
52 -0.888610 212100
63 0.125438 210102
70 -0.069855 012102
89 -0.359776 202110
100 0.051520 200112
129 -0.110300 202200
-----------------------------------------------------------------------
*** MC-XQDPT2 ENERGIES ***
-----------------------------------------------------------------------
STATE 1ST ORDER 2ND ORDER
1 E(MCSCF)= -248.1605817219 E(MP2)= -248.9151665032
2 E(MCSCF)= -248.1426633312 E(MP2)= -248.9055013189
3 E(MCSCF)= -248.0349614872 E(MP2)= -248.7800596220
4 E(MCSCF)= -247.9967497511 E(MP2)= -248.7466441649
5 E(MCSCF)= -247.9258451419 E(MP2)= -248.7369833618
-----------------------------------------------------------------------
See attached file. Note, I optimized your input file a bit.
However, I checked that this does not affect CASSCF results.
This does slightly affected QDPT results as I removed CSF
selection as it is intended for use with very large active spaces.
Thus, now QDPT procedure gives exact numbers rather than
approximations to these exact numbers.
Kind regards,
Alex Granovsky
On Mon Jul 11 '11 0:22am, mark huntress wrote
---------------------------------------------
>Hi, thank you Dr. Granovsky.
>
>I think I should have been more specific in my explanation, because now I am not sure what you think I was saying I did.
>I was using WSTATE(1)=1, 1, 1 ( or WSTATE(1)=1, 1, 1, 1, 1) in the $GUGDM2 group, not in the $xmcqdpt group.
>I was using KSTATE(1)=1, 1, 1 in the $xmcqdpt group.
>In fact, here is my input:
> $contrl scftyp=mcscf
> runtyp=energy maxit=100
> icharg=1 mult=1
> MPLEVL=2
> fstint=.t. gencon=.t.
> exetyp=run
> $end
> $SYSTEM TIMLIM=60 MEMORY=204000000
> idle=.t. mklnp=2
> nojac=1 kdiag=0 $END
> $smp csmtx=.t. call64=1 $end
> $p2p p2p=1 dlb=1 $end
> $SCF DIRSCF=.T. DIIS=.T. SOSCF=.F. SHIFT=.F.
> $END
> $moorth nostf=1 nozero=1 tole=0 tolz=0 $end
> $MCSCF CISTEP=GUGA fullnr=.f. ISTATE=1 acurcy=5d-7 ENGTOL=5.0d-12
> soscf=.t. maxit=150 $END
> $TRANS dirtrf=.t. cuttrf=1d-12
> aoints=dist altpar=.t.
> mptran=2 mode=110 $end
> $DRT NMCC=19 NDOC=3 NALP=0 NVAL=3 FORS=.t. $end
> $GUGDIA NSTATE=3 ITERMX=100 cvgtol=1d-6 $end
> $GUGDM2 cutoff=1d-11 WSTATE(1)=1, 1, 1 $end
> $GUGEM pack2=.t. cutoff=1d-11 $end
> $XMCQDPT KSTATE(1)=1, 1, 1 MAXROW=10000
> MXTRFR=1000 iselct(1)=-3, 100000
> svdisk=.t.
> INORB=0
> edshft=0.02
> length=30000
> $basis GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
> DIFFSP=.f. DIFFS=.f. $END
> $GUESS GUESS=moread NORB=106 norder=0
> $END
> $DATA
> title
> C1
> C1 6.0 -2.857095 -0.867132 0.802361
> C2 6.0 -1.477967 -0.898110 0.843796
> C3 6.0 -0.702403 -0.054721 0.046182
> C4 6.0 0.755594 -0.069250 0.031595
> C5 6.0 1.519947 0.760181 0.841547
> N6 7.0 2.836821 0.792683 0.846945
> H7 1.0 1.244644 -0.730447 -0.665136
> H8 1.0 -1.210120 0.611986 -0.633252
> H9 1.0 1.040969 1.434499 1.527664
> H10 1.0 -0.984194 -1.584551 1.508069
> H11 1.0 3.337133 1.405588 1.455677
> H12 1.0 3.383002 0.212329 0.243669
> H13 1.0 -3.445457 -1.511684 1.424304
> H14 1.0 -3.382177 -0.198160 0.147581
> $end
>--- OPTIMIZED MCSCF MO-S --- GENERATED AT 19:01:39 LT 6-JUL-2011
>.
>.
>.
>etc...
>So I am curious, does looking at the input change your answer at all?
>If not,
> Is there a difference between "constant state averaging" that you mention and the normal state averaging I am used to? If so, is there something I can read about that? In molcas and gaussian the energies of the states are severely affected by the number of roots included in the state averaging, so I am still trying to understand what is different.
>thank you so much,
>Mark
>
>
>
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