标题: 为什么将orca输出文件用OfakeG_1.3.1转换成高斯可读取的文件后，体系的电荷改变了？ [打印本页] 作者Author: yzy0326 时间: 2025-9-8 21:23 标题: 为什么将orca输出文件用OfakeG_1.3.1转换成高斯可读取的文件后，体系的电荷改变了？ 请问，在用orca计算一个体系后用OfakeG_1.3.1转换成GaussView可读取的文件后，为什么电荷与自旋多重度发生了改变。体系的电荷与自旋多重度原本是（1,1），转换后变成了（0,2）。
orca输入文件如下：
! B3LYP D3 def2-TZVP def2/J RIJCOSX opt freq tightSCF noautostart miniprint nopop%maxcore 1000
%pal nprocs 32 end
* xyz 1 1
C -3.01530800 -1.36638200 -0.51010900
C -1.74562400 -0.90831700 -0.24379300
C -1.39768600 0.45219900 -0.46777600
C -2.40408800 1.33476000 -0.97347000
C -3.70147400 0.82963100 -1.24731000
C -4.00379000 -0.49287400 -1.02122600
H -3.26093600 -2.40837200 -0.33064600
H -0.99477800 -1.58920200 0.13699100
C -0.07322800 0.94989600 -0.24076000
C -2.07725800 2.69586600 -1.18709200
H -4.45310900 1.51079600 -1.63547000
H -5.00005400 -0.86929700 -1.23036300
C -0.81177600 3.16479600 -0.93839200
C 0.21195000 2.29410900 -0.47818100
H -2.84769900 3.37099400 -1.54829200
H -0.59234800 4.21249600 -1.09656200
C 0.98107500 -0.00314400 0.22797900
C 0.94510600 -0.46160900 1.58465600
C 1.99312700 -0.43785200 -0.62583500
C -0.06177500 -0.04846100 2.49971600
C 1.97363700 -1.33714800 2.05735200
C 2.98165300 -1.33925500 -0.14994900
C -0.04639700 -0.47510100 3.80769200
H -0.84611600 0.61494400 2.15692800
C 1.96683600 -1.75168700 3.41454700
C 2.97563400 -1.76793300 1.15426300
H 3.75388100 -1.68954600 -0.82283300
C 0.97890300 -1.33114300 4.27405900
H -0.82537900 -0.14961100 4.49003300
H 2.75660900 -2.41243400 3.76000900
H 3.74353100 -2.45001100 1.50785400
H 0.98018000 -1.65671100 5.30942500
P 2.20551700 0.32125600 -2.29352100
P 1.94431200 2.91992200 -0.41461100
C 2.60449500 2.39354800 1.20142100
C 1.85676100 2.54103400 2.37877400
C 3.87756900 1.81163900 1.25579100
C 2.38199700 2.11506500 3.59612400
H 0.85632200 2.96028100 2.33803900
C 4.39610300 1.37952000 2.47583000
H 4.42830600 1.67598300 0.32911800
C 3.64925000 1.53026100 3.64512900
H 1.79283000 2.21457500 4.50142400
H 5.37566800 0.91320800 2.51124300
H 4.04839600 1.18443600 4.59316700
C 1.79708500 4.75056900 -0.31376300
C 2.04074900 5.46971000 0.86179100
C 1.53167800 5.45428600 -1.50202200
C 2.01827200 6.86657300 0.84989800
H 2.26618100 4.94737700 1.78373900
C 1.50173800 6.84543000 -1.50928600
H 1.38146400 4.90101000 -2.42433800
C 1.74992100 7.55617800 -0.33129300
H 2.21461700 7.41292200 1.76714600
H 1.29553600 7.37598600 -2.43371400
H 1.73605200 8.64153900 -0.33740800
C 0.59279100 0.14064600 -3.12512700
C -0.15582900 -1.04181600 -3.04086200
C 0.08710600 1.23119900 -3.84521500
C -1.39298600 -1.13266100 -3.67397000
H 0.21435500 -1.87727400 -2.45486700
C -1.15523800 1.13877700 -4.47110500
H 0.66734200 2.14761700 -3.88493100
C -1.89569300 -0.04125100 -4.38539900
H -1.97601300 -2.04355200 -3.59023400
H -1.55016700 1.99119500 -5.01518800
H -2.86723100 -0.10949700 -4.86437000
C 3.34525600 -0.81497000 -3.18159500
C 2.90713100 -1.76487700 -4.11311300
C 4.72505400 -0.66675500 -2.95472400
C 3.83191500 -2.55083300 -4.80384500
H 1.84898200 -1.88110000 -4.31460000
C 5.64492100 -1.45796100 -3.64017700
H 5.06935900 0.07663000 -2.24040100
C 5.19885500 -2.40046000 -4.56987900
H 3.48088700 -3.27952200 -5.52782500
H 6.70728700 -1.33579200 -3.45342200
H 5.91425300 -3.01200400 -5.11040600
Ir 3.12347100 2.39342400 -2.24266500
C 4.36348900 4.75144600 -3.57490300
C 4.76014000 4.85589100 -1.27513200
C 5.37886300 6.09204800 -1.39227600
C 5.47068400 6.68032900 -2.65452400
C 4.96867200 5.99680500 -3.75716100
C 3.83183500 3.92487200 -4.67107700
C 3.82803800 2.51949100 -4.50849300
C 3.28925100 1.70186400 -5.50747700
C 2.72549700 2.27478700 -6.64254300
C 2.70764600 3.66720200 -6.81763300
C 3.26586500 4.47840900 -5.82091600
H 4.64501600 4.36604200 -0.31699900
H 5.77187100 6.58120000 -0.50899900
H 5.94244200 7.64928600 -2.77929100
H 5.05960700 6.40568300 -4.75647900
H 4.48849800 2.04707500 -3.74009200
H 3.31343800 0.62558300 -5.38852500
H 2.29397600 1.63688500 -7.40812000
H 3.22323200 5.55785500 -5.93201200
C 2.11712500 4.27547400 -8.06272200
H 1.83867400 5.32071400 -7.90726100
H 2.84080600 4.24520900 -8.88601100
H 1.23001200 3.72709900 -8.39127700
N 4.24070300 4.20774200 -2.33498000
*
附件分别是orca的输入与输出文件，还有转换后的GaussView可读的输出文件（1A-orca_fake.out）。