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Fix CCSDTQP

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Mickaël Véril 2019-09-28 13:53:33 +02:00
parent 7bd04ba668
commit 9c5b707cd3
2 changed files with 16 additions and 16 deletions
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16
static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.32
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.49

16
static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat
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# title : Water
# code : MRCC
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDTQP
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.32
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.49