MCSCF followed by MRCISD breaks...

[Wibe de Jong]

Hi,

I am trying to do a MCSCF followed by a MRCISD following the example in http://www.diracprogram.org/doc/release-19/tutorials/relci_q_corrections/q_corrections.html.

The KR-MCSCF (input deck below, simple molecule U-H) goes fine (6 electrons in 14 orbitals:

**DIRAC

.TITLE

UHp

.WAVE FUNCTION

.ANALYZE

**WAVE FUNCTION

.SCF

.KRMCSCF

*SCF

.CLOSED SHELL

86

.OPEN SHELL

1

6/28

*KRMCSCF

.CI PROGRAM

LUCIAREL

.INACTIVE

43

.GAS SHELLS

1

6 6 / 14

.THRESH

1.0d-04

**ANALYZE

.MULPOP

*MULPOP

.VECPOP

40..60

.LABEL

SHELL

**MOLECULE

*BASIS

.DEFAULT

dyall.3zp

**END OF

But, somehow the CI in the next step KR CI with a bunch of virtuals goes wrong:

**DIRAC

.TITLE

UHp

.WAVE FUNCTION

.ANALYZE

**WAVE FUNCTION

.KR CI

*KRCICALC

.CI PROGRAM

LUCIAREL

.INACTIVE

43

.GAS SHELLS

2

 4 6 / 14

 0 2 / 73

.CIROOTS

1 1

.MAX CI

200

.MXCIVE

36

*QCORR

.REFFILE

.CVORB

3 0

**ANALYZE

.MULPOP

*MULPOP

.VECPOP

40..60

.LABEL

SHELL

**MOLECULE

*BASIS

.DEFAULT

dyall.3zp

**END OF

The output seems to think the code thinks there are only 2 electrons, while there should be 6. 

===========================================================================

 *KRCICALC: General set-up for KR-CI calculation:

===========================================================================

 * Inactive orbitals     :   43

 * Active orbitals       :   87

 * Active electrons      :    2

 * GAS space setup for   2 GAS space(s) :

   - GAS space   1       :   14

    (constraints: min/max active electrons after space :   4/  6)

   - GAS space   2       :   73

    (constraints: min/max active electrons after space :   0/  2)

INPUT ERROR: The GAS specifications are not consistent

I am clearly missing something. Any insights from the experts?

Thanks,

Bert

[Peterson, Kirk]

Hi Bert,

 

in your MRCI GAS shell, shouldn't

 

0 2 / 73

 

be

 

6  6 / 73    ?

 

best, -Kirk

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[Wibe de Jong]

Thanks Kirk, my misunderstanding on the GAS spaces...

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[Peterson, Kirk]

glad it was an easy fix!

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[Wibe de Jong]

So, the Davidson correction input is not documented anywhere:

From its context I can see the first element in .CVORB is the number of core-valence orbitals, what about the second one?

*QCORR
.REFFILE
.CVORB
3 0

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