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input and output

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This commit is contained in:
EnzoMonino 2020-11-04 09:55:11 +01:00
parent 297fc09d83
commit 0f9a7a5328
6 changed files with 7236 additions and 0 deletions
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21
output/be_adc2.inp Normal file
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@ -0,0 +1,21 @@
$comment
SF-ADC(2)
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = 6-31G
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 10
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

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21
output/be_adc2_x.inp Normal file
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$comment
SF-ADC(2)-x
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-x
BASIS = 6-31G
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 10
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

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21
output/be_adc3.inp Normal file
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$comment
SF-ADC(3)
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = 6-31G
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 10
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

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output/be_adc3.out Normal file
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