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*-------------------------------------------------------------------------------
* Molecule: Ethane (C2H6), H atom
* Basis: ANO-S, DZ
* Symmetry: C2h
* Features tested: GUESSORB, SCF, DFT
* Responsible person: P.-O. Widmark 041227
* Comments:
*-------------------------------------------------------------------------------
>> FILE C2H6.xyz
8
bohr
C -0.2003259123 0.0000000000 -1.4269296645
C 0.2003259123 0.0000000000 1.4269296645
H -2.2104549009 0.0000000000 -1.9008373239
H 2.2104549009 0.0000000000 1.9008373239
H 0.6485856097 -1.6668156152 -2.3021358629
H 0.6485856097 1.6668156152 -2.3021358629
H -0.6485856097 -1.6668156152 2.3021358629
H -0.6485856097 1.6668156152 2.3021358629
>> EOF
>> COPY C2H6.xyz .
&GATEWAY
coord
C2H6.xyz
basis
ANO-S-VDZ
group
y xz
NoCD
*-------------------------------------------------------------------------------
&SEWARD
Title
Ethane DFT test job
*-------------------------------------------------------------------------------
>>foreach DFT in (BLYP, B3LYP )
&SCF
OneGrid
KSDFT = $DFT
&SCF
OneGrid
KSDFT = $DFT
DFCF=1.25 0.5
>>enddo
*-------------------------------------------------------------------------------
&GATEWAY
coord
1
H 0.0 0.0 0.0
basis
ANO-S-VDZ
group
y xz
NoCD
&SEWARD
* Testing custom Libxc input:
* These should be equivalent to BLYP and B3LYP
&SCF
OneGrid
UHF
KSDFT=2
2.0 GGA_X_B88
0.5 GGA_C_LYP
* note that DFCF cancels out the above factors
DFCF = 0.5 2.0
&SCF
OneGrid
UHF
KSDFT=HYB_GGA_XC_B3LYP
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="42.253312780109"/12
#>> 2
#> POTNUC="42.253312780109"/12
#> SEWARD_MLTPL1X="-0.200325912300"/5
#> SEWARD_KINETIC="16.053117889600"/5
#> SEWARD_ATTRACT="-38.252494332942"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-79.751053069824"/8
#> DFT_ENERGY="-13.006427333571"/6
#> NQ_DENSITY="17.999972365810"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.218366213913"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.095818539030"/5
#> MLTPL__2[3]="0.231810471493"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.450176685406"/5
#>> 4
#> SCF_ITER="7"/8
#> E_SCF="-82.608364892010"/8
#> DFT_ENERGY="-16.046415919838"/6
#> NQ_DENSITY="17.999972480965"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.136094715025"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.059717765158"/5
#> MLTPL__2[3]="0.144463921412"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.280558636437"/5
#>> 6
#> SCF_ITER="8"/8
#> E_SCF="-79.816264847929"/8
#> DFT_ENERGY="-10.580625222545"/6
#> NQ_DENSITY="17.999972141589"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.230142809780"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.100969669807"/5
#> MLTPL__2[3]="0.244322214665"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.474465024445"/5
#>> 7
#> SCF_ITER="2"/8
#> E_SCF="-79.816264847929"/8
#> DFT_ENERGY="-10.580625209194"/6
#> NQ_DENSITY="17.999972141587"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.230142812934"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.100969665756"/5
#> MLTPL__2[3]="0.244322213773"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.474465026708"/5
#>> 9
#> POTNUC="0.0"/12
#>> 10
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-1.084170720692"/5
#>> 11
#> SCF_ITER="5"/8
#> E_SCF="-0.497731583887"/8
#> DFT_ENERGY="-0.306480878150"/6
#> NQ_DENSITY="1"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#>> 12
#> SCF_ITER="3"/8
#> E_SCF="-0.502183814081"/8
#> DFT_ENERGY="-0.249644717091"/6
#> NQ_DENSITY="1"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
>>EOF
|
