Conventional geometry is:

Code: Select all

```
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
```

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: ''
```

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

Any suggestions.

Best, Vladimir.