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| Module expandmo is used to expand molecular orbital from a small basis set into a large basis set. This module can be used to generate initial guess orbital of a large basis set calculation from the converged orbital of a small basis set calculation. Also, the expanded orbital can be used in dual-basis calculation approaches. | Module expandmo is used to expand molecular orbital from a small basis set into a large basis set and construct automated MCSCF active space by Atomic Valence Active Space (AVAS) based on target atomic valence orbitals. This module can be used to generate initial guess orbital of a large basis set calculation from the converged orbital of a small basis set calculation. Also, the expanded orbital can be used in dual-basis calculation approaches. AVAS is proposed by Garnet Kin-Lic Chan et al.(JCTC, 13, 4063-4078, 2017.) |
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| === Overlap === {{{#!wiki Overlap is used to expand molecular orbital from a small basis set into a large basis set. }}} === AVAS === {{{#!wiki Atomic Valence Active Space (AVAS) is used to automated construction MCSCF active space by set atomic valence orbitals. }}} === MINBAS === {{{#!wiki set valence AO such as five 3d atomic orbitals as target atomic orbitals. example file is test086.inp minbas 5 1Co|3D-2 1Co|3D-1 1Co|3D0 1Co|3D1 1Co|3D2 }}} === AOBAS === {{{#!wiki set valence AO such as five 3d atomic orbitals as target atomic orbitals. example file is test086.inp 10 - 14 are the number of target 3d OAO. aobas 5 10 11 12 13 14 }}} === PXYZ === {{{#!wiki rotate each Pi planar fragment so that the new Pz is vertical to molecular plan. For example, there are two Pi fragments the first one has comprised 4 pz (which is the number of first p orbitals) AOs of 3 12 21 30, and the second one has 2 AOs of 41 52. Pxyz 2 4 2 3 12 21 30 41 52 }}} === OAO === {{{#!wiki form all OAOs of the molecular system. For example: $expandmo oao $end }}} |
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=== Socc === {{{#!wiki set threshold to cut small overlap between MOs and target atomic orbitals for AVAS. Default : 0.1 For example: Socc 0.2 }}} |
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| || INPORB || MO coefficients file of small basis set calculation. || Formatted|| || exporb || Expanded MO coefficients. || Formatted || |
|| INPORB || MO coefficients file of small basis set calculation. || Fomatted || || task.exporb || Expanded MO coefficients. Save in BDF_WORKDIR || Formatted || |
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| Here, we would calculate CH2 molecule by a small basis set CC-PVDZ. Then the converged orbital will be expanded to aug-CC-PVDZ and used as the initial orbital for SCF calculation. The input file "ch2.inp" looks like | * Here, we would calculate CH2 molecule by a small basis set CC-PVDZ. Then the converged orbital will be expanded to aug-CC-PVDZ and used as the initial orbital for SCF calculation. The input file "ch2.inp" looks like |
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| #Copy SCF converged orbital to scratch directory. %mv $BDF_WORKDIR/ch2.scforb $BDF_TMPDIR/INPORB |
#Copy SCF converged orbital to work directory inporb. %mv $BDF_WORKDIR/ch2.scforb $BDF_WORKDIR/ch2.inporb |
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| # Now we expand orbital. | |
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| # Copy expanded orbital to scratch file as initial guess orbital. %mv $BDF_WORKDIR/exporb $BDF_TMPDIR/INPORB |
# Copy expanded orbital to work directory scforb as initial guess orbital. %mv $BDF_WORKDIR/ch2.exporb $BDF_WORKDIR/ch2.scforb |
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| # Read expanded orbital as initial guess orbital. |
expandmo
Contents
Module expandmo is used to expand molecular orbital from a small basis set into a large basis set and construct automated MCSCF active space by Atomic Valence Active Space (AVAS) based on target atomic valence orbitals. This module can be used to generate initial guess orbital of a large basis set calculation from the converged orbital of a small basis set calculation. Also, the expanded orbital can be used in dual-basis calculation approaches. AVAS is proposed by Garnet Kin-Lic Chan et al.(JCTC, 13, 4063-4078, 2017.)
General keywords
Overlap
Overlap is used to expand molecular orbital from a small basis set into a large basis set.
AVAS
Atomic Valence Active Space (AVAS) is used to automated construction MCSCF active space by set atomic valence orbitals.
MINBAS
set valence AO such as five 3d atomic orbitals as target atomic orbitals. example file is test086.inp
minbas
5
1Co|3D-2
1Co|3D-1
1Co|3D0
1Co|3D1
1Co|3D2
AOBAS
set valence AO such as five 3d atomic orbitals as target atomic orbitals. example file is test086.inp 10 - 14 are the number of target 3d OAO.
aobas
5
10 11 12 13 14
PXYZ
rotate each Pi planar fragment so that the new Pz is vertical to molecular plan. For example, there are two Pi fragments the first one has comprised 4 pz (which is the number of first p orbitals) AOs of 3 12 21 30, and the second one has 2 AOs of 41 52.
Pxyz
2
4 2
3 12 21 30
41 52
OAO
- form all OAOs of the molecular system. For example:
$expandmo
oao
$end
Expert keywords
Socc
set threshold to cut small overlap between MOs and target atomic orbitals for AVAS. Default : 0.1
For example:
Socc 0.2
Depend Files
Filename |
Description |
Format |
task.chkfil1 |
Check file of the small basis set calculation. |
Binary |
task.chkfil2 |
Check file of the large basis set calculation. |
Binary |
INPORB |
MO coefficients file of small basis set calculation. |
Fomatted |
task.exporb |
Expanded MO coefficients. Save in BDF_WORKDIR |
Formatted |
Examples
- Here, we would calculate CH2 molecule by a small basis set CC-PVDZ. Then the converged orbital will be expanded to aug-CC-PVDZ and used as the initial orbital for SCF calculation. The input file "ch2.inp" looks like
# First we perform a small basis set calculation by using CC-PVDZ. $COMPASS Title CH2 Molecule test run, cc-pvdz Basis cc-pvdz Geometry C 0.000000 0.00000 0.31399 H 0.000000 -1.65723 -0.94197 H 0.000000 1.65723 -0.94197 End geometry UNIT Bohr Check $END $XUANYUAN $END $SCF RHF Occupied 3 0 1 0 $END #Change the name of check file. %mv $BDF_WORKDIR/ch2.chkfil $BDF_WORKDIR/ch2.chkfil1 #Copy SCF converged orbital to work directory inporb. %mv $BDF_WORKDIR/ch2.scforb $BDF_WORKDIR/ch2.inporb # Then we init a large basis set calculation by using aug-CC-PVDZ $COMPASS Title CH2 Molecule test run, aug-cc-pvdz Basis aug-cc-pvdz Geometry C 0.000000 0.00000 0.31399 H 0.000000 -1.65723 -0.94197 H 0.000000 1.65723 -0.94197 End geometry UNIT Bohr Check $END # Change name of check file for large basis set. %mv $BDF_WORKDIR/ch2.chkfil $BDF_WORKDIR/test001_1.chkfil2 # Now we expand orbital. $expandmo $end # Change name of check file for large basis set. %mv $BDF_WORKDIR/ch2.chkfil2 $BDF_WORKDIR/ch2.chkfil # Copy expanded orbital to work directory scforb as initial guess orbital. %mv $BDF_WORKDIR/ch2.exporb $BDF_WORKDIR/ch2.scforb $xuanyuan $end # Read expanded orbital as initial guess orbital. $scf RHF Occupied 3 0 1 0 Guess Read $end