Conventional geometry is:

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`0 1`

B -1.660868686000 0.000000000000 0.000000000000

B 1.660868686000 0.000000000000 0.000000000000

H 0.000000000000 0.000000000000 1.842901487000

H 0.000000000000 0.000000000000 -1.842901487000

H -2.744534842000 1.964670992000 0.000000000000

H -2.744534842000 -1.964670992000 0.000000000000

H 2.744534842000 -1.964670992000 0.000000000000

H 2.744534842000 1.964670992000 0.000000000000

Pure madmin JASTROW optimization is very unstable as long as we do not exclude hydrogen atoms from e-e-n term.

After emin optimization DMC gave very/enormously large N_corr value.

For the dtdmc = 0.00667 = 1/(6*Z^2) au, N_corr is 71.69 +/- 14.66.

dtdmc * N_corr = 0.48 au

initial JASTROW in casl format is:

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`JASTROW:`

TERM 1:

Rank:

2

0

Rules:

1-1=2-2

e-e basis:

Type: natural power

Order: 8

e-e cusp: T

e-e cutoff:

Type: alt polynomial

TERM 2:

Rank:

1

1

Rules:

n3=n4

n3=n5

n3=n6

n3=n7

n3=n8

n1=n2

1=2

e-n basis:

Type: natural power

Order: 8

e-n cutoff:

Type: alt polynomial

TERM 3:

Rank:

2

1

Rules:

n3=n4

n3=n5

n3=n6

n3=n7

n3=n8

n1=n2

1-n3=2-n3

1-n1=2-n1

1-1=2-2

e-e basis:

Type: natural power

Order: 4

e-n basis:

Type: natural power

Order: 4

e-n cutoff:

Type: alt polynomial

Title: ''

It seems to me that the e-e-n JASTROW term for the light atoms gives very poor results, but is it worth to apply it if the molecule consists only of light atoms like B and H.

Which set of atoms can be excluded from e-e-n term optimization?

Any suggestions.

Best, Vladimir.