CI expansion in original orbital basis (instead natural)

Lexin Ding

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Feb 13, 2022, 9:30:45 AM2/13/22

to molpro-user

Hi Molpro users,

I'm wondering if anybody knows how to print out the CI expansion in MCSCF block in the basis of the starting orbital record, instead of the default natural orbital basis? I tried the raworb command from the manual website but it was not recognized by the program...

my input file is the following:

========

gprint,orbitals

nosym

geomtyp=xyz

geometry={

2 ! number of atoms

This is an example of geometry input for water with an XYZ file

C ,0.0000000000,0.0000000000, 0.612122

C ,0.0000000000,0.0000000000, -0.612122

}

basis = sto-3g

gprint,basis

gprint,orbitals

gprint,orbitals=0

gprint,civector

gthresh,printci=0.01

{hf,

print, orbitals=8,

save,2100.2}

{merge,

orbital,2100.2

move,1.1,,1.1

rotate,4.1,3.1,-17.46989

rotate,5.1,3.1,0.67052

rotate,5.1,4.1,6.62732

rotate,6.1,3.1,-2.83050

rotate,6.1,4.1,-9.15035

rotate,6.1,5.1,5.53425

rotate,7.1,3.1,6.50384

rotate,7.1,4.1,23.92159

rotate,7.1,5.1,-7.08510

rotate,7.1,6.1,2.55260

rotate,8.1,3.1,44.80839

rotate,8.1,4.1,-19.28486

rotate,8.1,5.1,17.46747

rotate,8.1,6.1,1.96933

rotate,8.1,7.1,-22.32095

rotate,9.1,3.1,-19.68256

rotate,9.1,4.1,13.72813

rotate,9.1,5.1,-12.91036

rotate,9.1,6.1,33.04024

rotate,9.1,7.1,-6.07459

rotate,9.1,8.1,-47.30292

rotate,10.1,3.1,-18.30730

rotate,10.1,4.1,5.83248

rotate,10.1,5.1,23.88211

rotate,10.1,6.1,-5.62861

rotate,10.1,7.1,16.04503

rotate,10.1,8.1,-30.61071

rotate,10.1,9.1,0.27886

rotate,4.1,3.1,-20.53272

rotate,5.1,3.1,-3.86982

rotate,5.1,4.1,7.98659

rotate,6.1,3.1,-13.52265

rotate,6.1,4.1,1.31956

rotate,6.1,5.1,3.12774

rotate,7.1,3.1,2.95714

rotate,7.1,4.1,22.42325

rotate,7.1,5.1,-6.00242

rotate,7.1,6.1,-8.69093

rotate,8.1,3.1,51.02692

rotate,8.1,4.1,-20.57614

rotate,8.1,5.1,12.48362

rotate,8.1,6.1,-0.47439

rotate,8.1,7.1,-15.67499

rotate,9.1,3.1,-18.54668

rotate,9.1,4.1,20.91466

rotate,9.1,5.1,-3.25095

rotate,9.1,6.1,45.49733

rotate,9.1,7.1,-1.92928

rotate,9.1,8.1,-35.63309

rotate,10.1,3.1,-17.39456

rotate,10.1,4.1,2.37486

rotate,10.1,5.1,27.94846

rotate,10.1,6.1,-0.78833

rotate,10.1,7.1,13.72192

rotate,10.1,8.1,-14.65202

rotate,10.1,9.1,-2.27329

save,2150.2

}

{mcscf,

start,2150.2

closed,2

occ,10

raworb

dont,orbital

NOEXTRA

wf,12

}

========

Thanks a lot in advance!

Best wishes,

Lexin

Hans-Joachim Werner

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Feb 13, 2022, 2:19:31 PM2/13/22

to Lexin Ding, molpro-user

raworb is only implemented in recent Molpro versions. It is the default now for command [df-]casci (which is equivalent to the old multi;dont,orbi, and this is also only working in recent versions). Please update your Molpro to the current version 2022.1.
Best regards
Joachim Werner

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Lexin Ding

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Feb 13, 2022, 3:01:35 PM2/13/22

to Hans-Joachim Werner, molpro-user

Thanks Hans-Joachim,

thank you for the answer. I indeed have an older version of molpro. That explains a lot. I also tried the {multi;dont,orbital;...} option. The program understands that the starting orbitals are not to be optimized, but it nonetheless prints the natural orbitals and ci coefficients. I guess the program is indeed too old.

On the other hand I tried to use the fci block to resolve this. I can force it to run fci on the original orbitals, and molpro automatically prints out the ci coefficients in the basis I want. But somehow the default threshold for the printed ci coefficients are 0.05 and the gthresh,printci=0.01 global command did not have an effect. Would you happen to know the solution to this problem as well? Many thanks in advance!

I used the following input

========

gprint,orbitals
nosym
geomtyp=xyz
geometry={
2 ! number of atoms
This is an example of geometry input for water with an XYZ file
C ,0.0000000000,0.0000000000, 0.612122
C ,0.0000000000,0.0000000000, -0.612122
}

basis = sto-3g

gprint,basis !print basis set information
gprint,orbitals !print occupied orbitals
gprint,orbitals=0 !print occupied and the two lowest virtual orbitals
!in each symmetry
gprint,civector !print configuration coefficients